Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Materials research has driven the development of modern nano-electronic devices. In particular, research in magnetic thin films has revolutionized the development of spintronic devices1,2 because identifying new magnetic materials is key to better device performance and design. Van der Waals crystals retain their chemical stability and structural integrity down to the monolayer and, being atomically thin, are readily tuned by various kinds of gate modulation3,4. Recent experiments have demonstrated that it is possible to obtain two-dimensional ferromagnetic order in insulating Cr2Ge2Te6 (ref. 5) and CrI3 (ref. 6) at low temperatures. Here we develop a device fabrication technique and isolate monolayers from the layered metallic magnet Fe3GeTe2 to study magnetotransport. We find that the itinerant ferromagnetism persists in Fe3GeTe2 down to the monolayer with an out-of-plane magnetocrystalline anisotropy. The ferromagnetic transition temperature, Tc, is suppressed relative to the bulk Tc of 205 kelvin in pristine Fe3GeTe2 thin flakes. An ionic gate, however, raises Tc to room temperature, much higher than the bulk Tc. The gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2 opens up opportunities for potential voltage-controlled magnetoelectronics7-11 based on atomically thin van der Waals crystals.

Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe 3 GeTe 2

A possible sighting of Majorana states Nearly 80 years ago, the Italian physicist Ettore Majorana proposed the existence of an unusual type of particle that is its own antiparticle, the so-called Majorana fermion. The search for a free Majorana fermion has so far been unsuccessful, but bound Majorana-like collective excitations may exist in certain exotic superconductors. Nadj-Perge et al. created such a topological superconductor by depositing iron atoms onto the surface of superconducting lead, forming atomic chains (see the Perspective by Lee). They then used a scanning tunneling microscope to observe enhanced conductance at the ends of these chains at zero energy, where theory predicts Majorana states should appear. Science, this issue p. 602; see also p. 547 Scanning tunneling microscopy is used to observe signatures of Majorana states at the ends of iron atom chains. [Also see Perspective by Lee] Majorana fermions are predicted to localize at the edge of a topological superconductor, a state of matter that can form when a ferromagnetic system is placed in proximity to a conventional superconductor with strong spin-orbit interaction. With the goal of realizing a one-dimensional topological superconductor, we have fabricated ferromagnetic iron (Fe) atomic chains on the surface of superconducting lead (Pb). Using high-resolution spectroscopic imaging techniques, we show that the onset of superconductivity, which gaps the electronic density of states in the bulk of the Fe chains, is accompanied by the appearance of zero-energy end-states. This spatially resolved signature provides strong evidence, corroborated by other observations, for the formation of a topological phase and edge-bound Majorana fermions in our atomic chains.

/pdf/observation-of-majorana-fermions-in-ferromagnetic-atomic-5451hode2h.pdf

Observation of Majorana fermions in ferromagnetic atomic chains on a superconductor

Isolated atoms featuring unique reactivity are at the heart of enzymatic and homogeneous catalysts. In contrast, although the concept has long existed, single-atom heterogeneous catalysts (SACs) have only recently gained prominence. Host materials have similar functions to ligands in homogeneous catalysts, determining the stability, local environment, and electronic properties of isolated atoms and thus providing a platform for tailoring heterogeneous catalysts for targeted applications. Within just a decade, we have witnessed many examples of SACs both disrupting diverse fields of heterogeneous catalysis with their distinctive reactivity and substantially enriching our understanding of molecular processes on surfaces. To date, the term SAC mostly refers to late transition metal-based systems, but numerous examples exist in which isolated atoms of other elements play key catalytic roles. This review provides a compositional encyclopedia of SACs, celebrating the 10th anniversary of the introduction of this term. By defining single-atom catalysis in the broadest sense, we explore the full elemental diversity, joining different areas across the whole periodic table, and discussing historical milestones and recent developments. In particular, we examine the coordination structures and associated properties accessed through distinct single-atom-host combinations and relate them to their main applications in thermo-, electro-, and photocatalysis, revealing trends in element-specific evolution, host design, and uses. Finally, we highlight frontiers in the field, including multimetallic SACs, atom proximity control, and possible applications for multistep and cascade reactions, identifying challenges, and propose directions for future development in this flourishing field.

Single-Atom Catalysts across the Periodic Table.

Covalent organic frameworks (COFs) as an emerging class of crystalline porous materials have received much attention due to their tunable porosity, modifiable skeletons, and atomically precise structures. Besides, COFs can provide multiple high-rate charge carrier transport (electron, hole, and ion) pathways, including conjugated skeletons, overlapped π electron clouds among the stacked layers, and open channels with a variable chemical environment. Therefore, they have shown great potential in electrochemical energy storage (EES) and conversion (EEC). However, in bulk COFs, the defects always impede charge carrier conduction, and the difficulties in reaching deep-buried active sites by either electrons or ions lead to limited performance. To overcome these obstacles, numerous research studies have been carried out to obtain COF nanosheets (NSs). This review first describes the preparation strategies of COF NSs via bottom-up and top-down approaches. Then, the applications of bulk COFs and COF NSs in EES and EEC are summarized, such as in batteries, supercapacitors, and fuel cells. Finally, key challenges and future directions in these areas are discussed.

Bulk COFs and COF nanosheets for electrochemical energy storage and conversion

Among van der Waals layered ferromagnets, monolayer vanadium diselenide (VSe2 ) stands out due to its robust ferromagnetism. However, the exfoliation of monolayer VSe2 is challenging, not least because the monolayer flake is extremely unstable in air. Using an electrochemical exfoliation approach with organic cations as the intercalants, monolayer 1T-VSe2 flakes are successfully obtained from the bulk crystal at high yield. Thiol molecules are further introduced onto the VSe2 surface to passivate the exfoliated flakes, which improves the air stability of the flakes for subsequent characterizations. Room-temperature ferromagnetism is confirmed on the exfoliated 2D VSe2 flakes using a superconducting quantum interference device (SQUID), X-ray magnetic circular dichroism (XMCD), and magnetic force microscopy (MFM), where the monolayer flake displays the strongest ferromagnetic properties. Se vacancies, which can be ubiquitous in such materials, also contribute to the ferromagnetism of VSe2 , although density functional theory (DFT) calculations show that such effect can be minimized by physisorbed oxygen molecules or covalently bound thiol molecules.

Chemically Exfoliated VSe2 Monolayers with Room-Temperature Ferromagnetism.

Ultrathin ferroelectrics hold great promise for modern miniaturized sensors, memories, and optoelectronic devices. However, in most ferroelectric materials, polarization is destabilized in ultrathi...

Gate-Tunable In-Plane Ferroelectricity in Few-Layer SnS.

Covalent organic frameworks (COFs) are an emerging class of porous crystalline materials constructed from designer molecular building blocks that are linked and extended periodically via covalent bonds. Their high stability, open channels, and ease of functionalization suggest that they can function as a useful cathode material in reversible lithium batteries. Here, a COF constructed from hydrazone/hydrazide-containing molecular units, which shows good CO2 sequestration properties, is reported. The COF is hybridized to Ru-nanoparticle-coated carbon nanotubes, and the composite is found to function as highly efficient cathode in a Li-CO2 battery. The robust 1D channels in the COF serve as CO2 - and lithium-ion-diffusion channels and improve the kinetics of electrochemical reactions. The COF-based Li-CO2 battery exhibits an ultrahigh capacity of 27 348 mAh g-1 at a current density of 200 mA g-1 , and a low cut-off overpotential of 1.24 V within a limiting capacity of 1000 mAh g-1 . The rate performance of the battery is improved considerably with the use of the COF at the cathode, where the battery shows a slow decay of discharge voltage from a current density of 0.1 to 4 A g-1 . The COF-based battery runs for 200 cycles when discharged/charged at a high current density of 1 A g-1 .

Covalent-Organic-Framework-Based Li-CO 2 Batteries

Hybrid organic-inorganic perovskites (HOIPs) are a new generation of high-performance materials for solar cells and light emitting diodes. Beyond these applications, ferroelectricity and spin-related properties of HOIPs are increasingly attracting interests. The presence of strong spin-orbit coupling, allied with symmetry breaking ensured by remanent polarization, should give rise to Rashba-type splitting of electronic bands in HOIP. However, the report of both ferroelectricity and Rashba effect in HOIP is rare. Here we report the observation of robust ferroelectricity and Rashba effect in two-dimensional Dion-Jacobson perovskites.

https://dr.ntu.edu.sg/bitstream/10356/139215/3/SI_Ferroelectricity%20and%20Rashba%20effect%20in%20a%20two-dimensional%20Dion-Jacobson%20hybrid%20organic-inorganic%20perovskite.pdf

Wei Yu

Papers

Chemically Exfoliated VSe2 Monolayers with Room-Temperature Ferromagnetism.

Gate-Tunable In-Plane Ferroelectricity in Few-Layer SnS.

Covalent-Organic-Framework-Based Li-CO 2 Batteries

Ferroelectricity and Rashba Effect in a Two-Dimensional Dion-Jacobson Hybrid Organic-Inorganic Perovskite.

Realizing Interfacial Electronic Interaction within ZnS Quantum Dots/N-rGO Heterostructures for Efficient Li–CO2 Batteries