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Showing papers in "Bulletin of the American Physical Society in 2011"


Journal Article
TL;DR: In this article, a microwave cavity optomechanical system was realized by coupling the motion of an aluminum membrane to the resonance frequency of a superconducting circuit, and damping and cooling the membrane motion with radiation pressure forces.
Abstract: Accessing the full quantum nature of a macroscopic mechanical oscillator first requires elimination of its classical, thermal motion. The flourishing field of cavity optomechanics provides a nearly ideal architecture for both preparation and detection of mechanical motion at the quantum level. We realize a microwave cavity optomechanical system by coupling the motion of an aluminum membrane to the resonance frequency of a superconducting circuit [1]. By exciting the microwave circuit below its resonance frequency, we damp and cool the membrane motion with radiation pressure forces, analogous to laser cooling of the motion of trapped ions. The microwave excitation serves not only to cool, but also to monitor the displacement of the membrane. A nearly shot-noise limited, Josephson parametric amplifier is used to detect the mechanical sidebands of this microwave excitation and quantify the thermal motion as it is cooled with radiation pressure forces to its quantum ground state [2].

1,126 citations



Journal Article
TL;DR: The robustness of edge states against external influence is a phenomenon that has been successfully applied to electron transport as mentioned in this paper, and it is predicted that the same concept can also lead to improved optical devices.
Abstract: The robustness of edge states against external influence is a phenomenon that has been successfully applied to electron transport. A study now predicts that the same concept can also lead to improved optical devices. Topological protection might, for example, reduce the deleterious influence of disorder on coupled-resonator optical waveguides.

838 citations



Journal Article
TL;DR: Single atom–single lattice site imaging is used to investigate the Bose-Hubbard model on a microscopic level and enables space- and time-resolved characterization of the number statistics across the superfluid–Mott insulator quantum phase transition.
Abstract: From Superfluid to Mott Insulator One of the most attractive characteristics of cold atomic gases in optical lattices is their ability to simulate condensed-matter systems. The results of these quantum simulations are usually averaged over the atomic ensemble, or course-grained over several lattice sites. Now, Bakr et al. (p. 547, published online 17 June; see the Perspective by DeMarco) provide a single lattice site view onto the transition of a Bose gas of Rb-87 from the superfluid to the Mott-insulating state. Characteristic concentric shells of uniform number density were observed deep in the Mott insulator regime, and probing the local quantum dynamics revealed unexpectedly short time scales. The low-defect Mott structures identified may provide a starting point for quantum magnetism experiments. Imaging of atoms that were optically trapped in lattice sites reveals local dynamics of a quantum phase transition. Quantum gases in optical lattices offer an opportunity to experimentally realize and explore condensed matter models in a clean, tunable system. We used single atom–single lattice site imaging to investigate the Bose-Hubbard model on a microscopic level. Our technique enables space- and time-resolved characterization of the number statistics across the superfluid–Mott insulator quantum phase transition. Site-resolved probing of fluctuations provides us with a sensitive local thermometer, allows us to identify microscopic heterostructures of low-entropy Mott domains, and enables us to measure local quantum dynamics, revealing surprisingly fast transition time scales. Our results may serve as a benchmark for theoretical studies of quantum dynamics, and may guide the engineering of low-entropy phases in a lattice.

464 citations


Journal Article
TL;DR: The coherence times achieved here are sufficient for the conversion of an electronic qubit into a photon, which can serve as a flying qubit for long-distance quantum communication.

440 citations


Journal Article
TL;DR: In this article, the authors have fabricated graphene-silicon Schottky diodes by depositing mechanically exfoliated graphene on top of silicon substrates, and the resulting current-voltage characteristics exhibit rectifying diode behavior with a barrier energy of 0.41 eV on n-type silicon and 0.45eV on p-type Silicon at the room temperature.
Abstract: We have fabricated graphene-silicon Schottky diodes by depositing mechanically exfoliated graphene on top of silicon substrates. The resulting current–voltage characteristics exhibit rectifying diode behavior with a barrier energy of 0.41 eV on n-type silicon and 0.45 eV on p-type silicon at the room temperature. The I–V characteristics measured at 100, 300, and 400 K indicate that temperature strongly influences the ideality factor of graphene–silicon Schottky diodes. The ideality factor, however, does not depend strongly on the number of graphene layers. The optical transparency of the thin graphene layer allows the underlying silicon substrate to absorb incident laser light and generate a photocurrent. Spatially resolved photocurrent measurements reveal the importance of inhomogeneity and series resistance in the devices.

423 citations


Journal Article
TL;DR: This work presents a list of physical criteria that deep center defects and their hosts should meet and explains how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate defect systems.
Abstract: Identifying and designing physical systems for use as qubits, the basic units of quantum information, are critical steps in the development of a quantum computer. Among the possibilities in the solid state, a defect in diamond known as the nitrogen-vacancy (NV-1) center stands out for its robustness—its quantum state can be initialized, manipulated, and measured with high fidelity at room temperature. Here we describe how to systematically identify other deep center defects with similar quantum-mechanical properties. We present a list of physical criteria that these centers and their hosts should meet and explain how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate defect systems. To illustrate these points in detail, we compare electronic structure calculations of the NV-1 center in diamond with those of several deep centers in 4H silicon carbide (SiC). We then discuss the proposed criteria for similar defects in other tetrahedrally coordinated semiconductors.

421 citations


Journal Article
TL;DR: The combined use of ultrasensitive magnetic resonance force microscopy (MRFM) with 3D image reconstruction to achieve magnetic resonance imaging (MRI) with resolution <10 nm demonstrates the potential of MRFM as a tool for 3D, elementally selective imaging on the nanometer scale.
Abstract: We have combined ultrasensitive magnetic resonance force microscopy (MRFM) with 3D image reconstruction to achieve magnetic resonance imaging (MRI) with resolution <10 nm. The image reconstruction converts measured magnetic force data into a 3D map of nuclear spin density, taking advantage of the unique characteristics of the “resonant slice” that is projected outward from a nanoscale magnetic tip. The basic principles are demonstrated by imaging the 1H spin density within individual tobacco mosaic virus particles sitting on a nanometer-thick layer of adsorbed hydrocarbons. This result, which represents a 100 million-fold improvement in volume resolution over conventional MRI, demonstrates the potential of MRFM as a tool for 3D, elementally selective imaging on the nanometer scale.

402 citations


Journal Article
TL;DR: Using continuum models, the interplay between applied strain and thermal fluctuations that governs the formation of thermally induced structural rearrangements in both colloidal and molecular glasses is elucidated.
Abstract: Structural rearrangements are an essential property of atomic and molecular glasses; they are critical in controlling resistance to flow and are central to the evolution of many properties of glasses, such as their heat capacity and dielectric constant. Despite their importance, these rearrangements cannot directly be visualized in atomic glasses. We used a colloidal glass to obtain direct three-dimensional images of thermally induced structural rearrangements in the presence of an applied shear. We identified localized irreversible shear transformation zones and determined their formation energy and topology. A transformation favored successive ones in its vicinity. Using continuum models, we elucidated the interplay between applied strain and thermal fluctuations that governs the formation of these zones in both colloidal and molecular glasses.

396 citations


Journal Article
TL;DR: These epitaxial heterostructures exhibit very large electromechanical coupling for ultrasound medical imaging, microfluidic control, mechanical sensing, and energy harvesting and incorporated into microcantilevers that are actuated with extremely low drive voltage due to thin-film piezoelectric properties that rival bulk PMN-PT single crystals.
Abstract: High-quality piezoelectric thin films are grown and exhibit superior properties for microelectromechanical systems. Microelectromechanical systems (MEMS) incorporating active piezoelectric layers offer integrated actuation, sensing, and transduction. The broad implementation of such active MEMS has long been constrained by the inability to integrate materials with giant piezoelectric response, such as Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT). We synthesized high-quality PMN-PT epitaxial thin films on vicinal (001) Si wafers with the use of an epitaxial (001) SrTiO3 template layer with superior piezoelectric coefficients (e31,f = –27 ± 3 coulombs per square meter) and figures of merit for piezoelectric energy-harvesting systems. We have incorporated these heterostructures into microcantilevers that are actuated with extremely low drive voltage due to thin-film piezoelectric properties that rival bulk PMN-PT single crystals. These epitaxial heterostructures exhibit very large electromechanical coupling for ultrasound medical imaging, microfluidic control, mechanical sensing, and energy harvesting.

Journal Article
TL;DR: In this article, a roll-to-roll production and wet-chemical doping of predominantly monolayer 30-inch graphene films grown by chemical vapour deposition onto flexible copper substrates was reported.
Abstract: The outstanding electrical, mechanical and chemical properties of graphene make it attractive for applications in flexible electronics. However, efforts to make transparent conducting films from graphene have been hampered by the lack of efficient methods for the synthesis, transfer and doping of graphene at the scale and quality required for applications. Here, we report the roll-to-roll production and wet-chemical doping of predominantly monolayer 30-inch graphene films grown by chemical vapour deposition onto flexible copper substrates. The films have sheet resistances as low as approximately 125 ohms square(-1) with 97.4% optical transmittance, and exhibit the half-integer quantum Hall effect, indicating their high quality. We further use layer-by-layer stacking to fabricate a doped four-layer film and measure its sheet resistance at values as low as approximately 30 ohms square(-1) at approximately 90% transparency, which is superior to commercial transparent electrodes such as indium tin oxides. Graphene electrodes were incorporated into a fully functional touch-screen panel device capable of withstanding high strain.

Journal Article
TL;DR: A flavor network is introduced that captures the flavor compounds shared by culinary ingredients, showing Western cuisines show a tendency to use ingredient pairs that share many flavor compounds, supporting the so-called food pairing hypothesis.
Abstract: The cultural diversity of culinary practice, as illustrated by the variety of regional cuisines, raises the question of whether there are any general patterns that determine the ingredient combinations used in food today or principles that transcend individual tastes and recipes. We introduce a flavor network that captures the flavor compounds shared by culinary ingredients. Western cuisines show a tendency to use ingredient pairs that share many flavor compounds, supporting the so-called food pairing hypothesis. By contrast, East Asian cuisines tend to avoid compound sharing ingredients. Given the increasing availability of information on food preparation, our data-driven investigation opens new avenues towards a systematic understanding of culinary practice.

Journal Article
TL;DR: Charge transport phenomena in multiferroic heterostructures, where both magnetic and ferroelectric order parameters are used to control charge transport, suggest new possibilities to control the conduction paths of the electron spin, with potential for device applications.
Abstract: We review the recent developments in the electric field control of magnetism in multiferroic heterostructures, which consist of heterogeneous materials systems where a magnetoelectric coupling is engineered between magnetic and ferroelectric components. The magnetoelectric coupling in these composite systems is interfacial in origin, and can arise from elastic strain, charge, and exchange bias interactions, with different characteristic responses and functionalities. Moreover, charge transport phenomena in multiferroic heterostructures, where both magnetic and ferroelectric order parameters are used to control charge transport, suggest new possibilities to control the conduction paths of the electron spin, with potential for device applications.

Journal Article
TL;DR: It is shown that the (0001) surface of magnetoelectric Cr(2)O(3) has a roughness-insensitive, electrically switchable magnetization, which reflects the switching of the bulk antiferromagnetic domain state and the interface magnetization coupled to it.
Abstract: Voltage-controlled spin electronics is crucial for continued progress in information technology. It aims at reduced power consumption, increased integration density and enhanced functionality where non-volatile memory is combined with high-speed logical processing. Promising spintronic device concepts use the electric control of interface and surface magnetization. From the combination of magnetometry, spin-polarized photoemission spectroscopy, symmetry arguments and first-principles calculations, we show that the (0001) surface of magnetoelectric Cr(2)O(3) has a roughness-insensitive, electrically switchable magnetization. Using a ferromagnetic Pd/Co multilayer deposited on the (0001) surface of a Cr(2)O(3) single crystal, we achieve reversible, room-temperature isothermal switching of the exchange-bias field between positive and negative values by reversing the electric field while maintaining a permanent magnetic field. This effect reflects the switching of the bulk antiferromagnetic domain state and the interface magnetization coupled to it. The switchable exchange bias sets in exactly at the bulk Néel temperature.

Journal Article
TL;DR: It is shown that the dimensionless maximum spreading γ of impacting droplets on the heated surfaces in both gentle and spraying film boiling regimes shows a universal scaling with the Weber number The authors, which is much steeper than for the impact on nonheated (hydrophilic or hydrophobic) surfaces.

Journal Article
TL;DR: This work presents a broadly applicable, physically motivated, first-principles approach to determining the fundamental gap of finite systems from single-electron orbital energies using a range-separated hybrid functional within the generalized Kohn-Sham approach to density functional theory.
Abstract: We present a broadly applicable, physically motivated, first-principles approach to determining the fundamental gap of finite systems from single-electron orbital energies. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham approach to density functional theory. Its key element is the choice of a range-separation parameter such that Koopmans' theorem for both neutral and anion is obeyed as closely as possible. We demonstrate the validity, accuracy, and advantages of this approach on first, second and third row atoms, the oligoacene family of molecules, and a set of hydrogen-passivated silicon nanocrystals. This extends the quantitative usage of density functional theory to an area long believed to be outside its reach.

Journal Article
TL;DR: This paper shows that security of quantum key distribution protocols implies security of smooth entropies, and shows that this security claim remains valid even if the implemented measurement devices deviate arbitrarily from the theoretical model.
Abstract: Uncertainty relations give upper bounds on the accuracy by which the outcomes of two incompatible measurements can be predicted. While established uncertainty relations apply to cases where the predictions are based on purely classical data (e.g., a description of the system's state before measurement), an extended relation which remains valid in the presence of quantum information has been proposed recently [Berta et al., Nature Phys. 6, 659 (2010)]. Here, we generalize this uncertainty relation to one formulated in terms of smooth entropies. Since these entropies measure operational quantities such as extractable secret key length, our uncertainty relation is of immediate practical use. To illustrate this, we show that it directly implies security of quantum key distribution protocols. Our security claim remains valid even if the implemented measurement devices deviate arbitrarily from the theoretical model.

Journal Article
TL;DR: In this article, an angle-resolved photoemission spectroscopy study of detwinned single crystals of a representative family of electron-doped iron-arsenide superconductors, Ba(Fe1-xCox)2As2 in the underdoped region was performed.
Abstract: Nematicity, defined as broken rotational symmetry, has recently been observed in competing phases proximate to the superconducting phase in the cuprate high-temperature superconductors. Similarly, the new iron-based high-temperature superconductors exhibit a tetragonal-to-orthorhombic structural transition (i.e., a broken C4 symmetry) that either precedes or is coincident with a collinear spin density wave (SDW) transition in undoped parent compounds, and superconductivity arises when both transitions are suppressed via doping. Evidence for strong in-plane anisotropy in the SDW state in this family of compounds has been reported by neutron scattering, scanning tunneling microscopy, and transport measurements. Here, we present an angle-resolved photoemission spectroscopy study of detwinned single crystals of a representative family of electron-doped iron-arsenide superconductors, Ba(Fe1-xCox)2As2 in the underdoped region. The crystals were detwinned via application of in-plane uniaxial stress, enabling measurements of single domain electronic structure in the orthorhombic state. At low temperatures, our results clearly demonstrate an in-plane electronic anisotropy characterized by a large energy splitting of two orthogonal bands with dominant dxz and dyz character, which is consistent with anisotropy observed by other probes. For compositions x > 0, for which the structural transition (TS) precedes the magnetic transition (TSDW), an anisotropic splitting is observed to develop above TSDW, indicating that it is specifically associated with TS. For unstressed crystals, the band splitting is observed close to TS, whereas for stressed crystals, the splitting is observed to considerably higher temperatures, revealing the presence of a surprisingly large in-plane nematic susceptibility in the electronic structure.

Journal Article
TL;DR: An accurate and efficient method to characterize stacking order in FLG using the distinctive features of the Raman 2D-mode is demonstrated and it is found that 15% of exfoliated graphene tri- and tetralayers is composed of micrometer-sized domains of rhombohedral stacking, rather than of usual Bernal stacking.
Abstract: Few-layer graphene (FLG) has been predicted to exist in various crystallographic stacking sequences, which can strongly influence the electronic properties of FLG. We demonstrate an accurate and efficient method to characterize stacking order in FLG using the distinctive features of the Raman 2D-mode. Raman imaging allows us to visualize directly the spatial distribution of Bernal (ABA) and rhombohedral (ABC) stacking in tri- and tetra-layer graphene. We find that 15% of exfoliated graphene tri- and tetra-layers is comprised of micron-sized domains of rhombohedral stacking, rather than of usual Bernal stacking. These domains are stable and remain unchanged for temperatures exceeding $800^{\circ}$C.

Journal Article
TL;DR: In this article, a multiband tight-binding model is presented to explain the effects the d orbitals play in the spin-orbit coupling at K. The π−σ coupling is found irrelevant to the value of the intrinsic spinorbit-induced gap.
Abstract: The spin-orbit coupling in graphene induces spectral gaps at the high-symmetry points. The relevant gap at the Γ point is similar to the splitting of the p orbitals in the carbon atom, being roughly 8.5 meV. The splitting at the K point is orders of magnitude smaller. Earlier tight-binding theories indicated the value of this intrinsic gap of 1 μeV, based on the σ−π coupling. All-electron first-principles calculations give much higher values, between 25 and 50 μeV, due to the presence of the orbitals of the d symmetry in the Bloch states at K. A realistic multiband tight-binding model is presented to explain the effects the d orbitals play in the spin-orbit coupling at K. The π−σ coupling is found irrelevant to the value of the intrinsic spin-orbit-induced gap. On the other hand, the extrinsic spin-orbit coupling (of the Bychkov-Rashba type), appearing in the presence of a transverse electric field, is dominated by the π−σ hybridization, in agreement with previous theories. Tight-binding parameters are obtained by fitting to first-principles calculations, which also provide qualitative support for the model when considering the trends in the spin-orbit-induced gap in graphene under strain. Finally, an effective single-orbital next-nearest-neighbor hopping model accounting for the spin-orbit effects is derived.

Journal Article
TL;DR: Investigation of multiexciton dynamics in hetero-NCs composed of CdSe cores and CdS shells of tunable thickness observes a dramatic decrease in the AR rates at the initial stage of shell growth, which cannot be explained by traditional volume scaling alone.

Journal Article
TL;DR: In this article, the authors consider antiferromagnets breaking both time-reversal and a primitive-lattice translational symmetry of a crystal but preserving the combination $S=\ensuremath{\Theta}{T} 1/2}.
Abstract: We consider antiferromagnets breaking both time-reversal $(\ensuremath{\Theta})$ and a primitive-lattice translational symmetry $({T}_{1/2})$ of a crystal but preserving the combination $S=\ensuremath{\Theta}{T}_{1/2}$. The $S$ symmetry leads to a ${\mathbb{Z}}_{2}$ topological classification of insulators, separating the ordinary insulator phase from the ``antiferromagnetic topological insulator'' phase. This state is similar to the ``strong'' topological insulator with time-reversal symmetry and shares with it such properties as a quantized magnetoelectric effect. However, for certain surfaces the surface states are intrinsically gapped with a half-quantum Hall effect $[{\ensuremath{\sigma}}_{xy}={e}^{2}/(2h)]$, which may aid experimental confirmation of $\ensuremath{\theta}=\ensuremath{\pi}$ quantized magnetoelectric coupling. Step edges on such a surface support gapless, chiral quantum wires. In closing we discuss GdBiPt as a possible example of this topological class.

Journal Article
TL;DR: In this paper, the organization of turbulence in supersonic boundary layers through large-scale direct numerical simulations (DNS) at, and momentum-thickness Reynolds number up to (corresponding to ) was studied.
Abstract: We study the organization of turbulence in supersonic boundary layers through large-scale direct numerical simulations (DNS) at , and momentum-thickness Reynolds number up to (corresponding to ) which significantly extend the current envelope of DNS in the supersonic regime. The numerical strategy relies on high-order, non-dissipative discretization of the convective terms in the Navier–Stokes equations, and it implements a recycling/rescaling strategy to stimulate the inflow turbulence. Comparison of the velocity statistics up to fourth order shows nearly exact agreement with reference incompressible data, provided the momentum-thickness Reynolds number is matched, and provided the mean velocity and the velocity fluctuations are scaled to incorporate the effects of mean density variation, as postulated by Morkovin’s hypothesis. As also found in the incompressible regime, we observe quite a different behaviour of the second-order flow statistics at sufficiently large Reynolds number, most of which show the onset of a range with logarithmic variation, typical of ‘attached’ variables, whereas the wall-normal velocity exhibits a plateau away from the wall, which is typical of ‘detached’ variables. The modifications of the structure of the flow field that underlie this change of behaviour are highlighted through visualizations of the velocity and temperature fields, which substantiate the formation of large jet-like and wake-like motions in the outer part of the boundary layer. It is found that the typical size of the attached eddies roughly scales with the local mean velocity gradient, rather than being proportional to the wall distance, as happens for the wall-detached variables. The interactions of the large eddies in the outer layer with the near-wall region are quantified through a two-point amplitude modulation covariance, which characterizes the modulating action of energetic outer-layer eddies.

Journal Article
TL;DR: In this paper, a wurtzite-derived structure corresponding to the kesterite structure is reported, which is the ground state for some I(2)-II-IV-VI(4) compounds.
Abstract: The I(2)-II-IV-VI(4) quaternary chalcogenide semiconductors (e.g., Cu(2)ZnGeS(4), Cu(2)ZnSnS(4), Cu(2)ZnGeSe(4) Cu(2)CdSnSe(4), and Ag(2)CdGeSe(4)) have been studied for more than 40 years but the nature of their crystal structures has proved contentious. Literature reports exist for the stannite and kesterite mineral structures, which are zinc-blende-derived structures, and wurtzite-stannite, which is a wurtzite-derived structure. In this paper, through a global search based on the valence octet rule (local charge neutrality), we report a wurtzite-derived structure corresponding to the kesterite structure, namely, wurtzite-kesterite (space group Pc), which is the ground state for some I(2)-II-IV-VI(4) compounds, but is easily confused with the wurtzite-stannite space group Pmn2(1)) structure. We show that there is a clear relationship between the properties of the wurtzite-kesterite and zinc-blende-derived kesterite structures, as well as between wurtzite-stannite and stannite. Contributions from the strain and Coulomb energies are found to play an important role in determining the structural stability. The underlying trends can be explained according to the size and ionicity of the group-I, -II, -IV, and -VI atoms. Electronic-structure calculations show that the wurtzite-derived structures have properties similar to the zinc-blende-derived structures, but their band gaps are relatively larger, which has also been observed for binary II-VI semiconductors.

Journal Article
TL;DR: In this article, a mean-field approach based on the Lindblad master equation and Langevin equations was employed to study the non-equilibrium dynamics of an array of optomechanical cells.
Abstract: Summary form only given. The field of optomechanics [1] seeks to explore the interaction between light and mechanical motion. Optomechanical system are typically composed of a single mechanical and a single optical mode interacting via radiation pressure: Ĥint = -ħg0 â†â(b + b†), where â/b are the photon/phonon operators. In this talk, we will introduce arrays of optomechanical cells, and discuss our first theoretical results on the nonlinear dynamics of such a setup [2,3].First we have studied the classical nonlinear dynamics of optomechanical arrays. For blue-detuned laser drive, a Hopf bifurcation towards self-sustained mechanical oscillations takes place. For static disorder of the frequencies in the array, we have shown that there can be a transition towards phase-locking. The slow dynamics of the mechanical oscillation phase field is described by a specific modification of the Kuramoto equation known in synchronization physics: in the simplest case δ φ = -δΩ - Ksin(2δφ), for the phase difference δφ between two cells with frequency difference δΩ, corresponding to a particle sliding down in a tilted washboard potential.In a second step, we have turned towards the quantum dynamics of arrays without static disorder [3]. There, the effects of the fundamental quantum noise can lead to phase diffusion. Upon increasing the coupling between cells, we observe a transition between incoherent mechanical oscillations and a collective phase-coherent mechanical state. To study the driven-dissipative dynamics, we employ a mean-field approach based on the Lindblad master equation, as well as semiclassical Langevin equations. We will also discuss the prospects of observing this non-equilibrium dynamics in an experimental implementation based on currently available setups. Very promising candidates in this regard are optomechanical crystal setups, where defects in photonic crystal structures are used to generate co-localized optical and mechanical modes in a two-dimensional geometry [4].

Journal Article
TL;DR: Optimal dynamical decoupling may be applied to other solid-state systems, such as diamonds with nitrogen-vacancy centres, and so lay the foundation for quantum coherence control of spins in solids at room temperature.

Journal Article
TL;DR: Density functional theory calculations showed that the transfer of hydrogen from surface hydroxyls to the molecule and its interaction with surface hydoxyls substantially lowered the activation barrier for rotational motion across the surface.
Abstract: Stop or Go on Oxide Surfaces Direct studies of surface diffusion with instruments such as the scanning tunneling microscope (STM) have often focused on species on metal surfaces, but surface diffusion can play an important role for reactions on metal oxide surfaces. Li et al. (p. 882) used STM and density functional theory calculations to study how catechol (a benzene ring bearing two −OH groups) diffuses on the surface of the rutile phase of titanium dioxide. Both mobile and immobile species were observed on the time scale of minutes while making repeated STM scans. Hydrogen atom transfers between surface OH groups and the molecule changed the interaction energy between the molecule and the surface, and hence the barrier for diffusion. The diffusion barrier for an organic molecule on a hydroxylated metal oxide surface depends on hydrogen bond formation. Direct studies of how organic molecules diffuse on metal oxide surfaces can provide insights into catalysis and molecular assembly processes. We studied individual catechol molecules, C6H4(OH)2, on a rutile TiO2(110) surface with scanning tunneling microscopy. Surface hydroxyls enhanced the diffusivity of adsorbed catecholates. The capture and release of a proton caused individual molecules to switch between mobile and immobile states within a measurement period of minutes. Density functional theory calculations showed that the transfer of hydrogen from surface hydroxyls to the molecule and its interaction with surface hydroxyls substantially lowered the activation barrier for rotational motion across the surface. Hydrogen bonding can play an essential role in the initial stages of the dynamics of molecular assembly.

Journal Article
TL;DR: In this article, the authors investigated the interlayer sliding energy landscape of hexagonal boron nitride (h-BN) via a van der Waals corrected density functional theory approach.
Abstract: The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is identified, along which band gap modulations of ∼0.6 eV are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated h-BN interlayer energy landscape. The simplicity of this phenomenological model opens the way to the modeling of complex layered structures, such as carbon and boron nitride nanotubes.

Journal Article
TL;DR: Measurements of NV center coherence with on-chip coplanar waveguides suggest a pathway for incorporating this scalable nanofabrication technique in future quantum applications.