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Jan H. Los

Bio: Jan H. Los is an academic researcher from Radboud University Nijmegen. The author has contributed to research in topics: Carbon & Graphene. The author has an hindex of 23, co-authored 51 publications receiving 4521 citations. Previous affiliations of Jan H. Los include Centre national de la recherche scientifique & University of Mainz.


Papers
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TL;DR: In this paper, the authors address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon and find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 \AA which is compatible with experimental findings (50-100 \AA) but not with the current understanding of flexible membranes.
Abstract: The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 \AA which is compatible with experimental findings (50-100 \AA) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.

1,367 citations

Journal ArticleDOI
TL;DR: It is found that ripples spontaneously appear owing to thermal fluctuations with a size distribution peaked around 80 A which is compatible with experimental findings and might be due to the multiplicity of chemical bonding in carbon.
Abstract: The stability of two-dimensional (2D) layers and membranes is the subject of a long-standing theoretical debate. According to the so-called Mermin–Wagner theorem1, long-wavelength fluctuations destroy the long-range order of 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled2. These fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes meaning that a 2D membrane can exist but will exhibit strong height fluctuations2,3,4. The discovery of graphene, the first truly 2D crystal5,6, and the recent experimental observation of ripples in suspended graphene7 make these issues especially important. Besides the academic interest, understanding the mechanisms of the stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest owing to its unusual Dirac spectrum and electronic properties8,9,10,11. We address the nature of these height fluctuations by means of atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon12. We find that ripples spontaneously appear owing to thermal fluctuations with a size distribution peaked around 80 A which is compatible with experimental findings7 (50–100 A). This unexpected result might be due to the multiplicity of chemical bonding in carbon.

1,322 citations

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TL;DR: In this article, the authors propose a bond order potential for carbon with built-in long-range interactions, which is defined as the sum of an angular and coordination dependent short-range part accounting for the strong covalent interactions and a radial longrange part describing the weak interactions responsible, e.g., for the interplanar binding in graphite.
Abstract: We propose a bond order potential for carbon with built-in long-range interactions. The potential is defined as the sum of an angular and coordination dependent short-range part accounting for the strong covalent interactions and a radial long-range part describing the weak interactions responsible, e.g., for the interplanar binding in graphite. The short-range part is a Brenner type of potential, with several modifications introduced to get an improved description of elastic properties and conjugation. Contrary to previous long-range extensions of existing bond order potentials, we prevent the loss of accuracy by compensating for the additional long-range interactions by an appropriate parametrization of the short-range part. We also provide a short-range bond order potential. In Monte Carlo simulations our potential gives a good description of the diamond to graphite transformation. For thin (111) slabs graphitization proceeds perpendicular to the surface as found in ab initio simulations, whereas for thick layers we find that graphitization occurs layer by layer.

274 citations

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TL;DR: Ghiringhelli et al. as mentioned in this paper presented LCBOPII, an improvement of the long-range carbon bond-order potential (LCBOP) by Los and Fasolino, which contains a coordination dependent medium range term for bond distances between 1.7 and 4.3m.
Abstract: We present LCBOPII, an improvement of the long-range carbon bond-order potential (LCBOP) by Los and Fasolino [Phys. Rev. B 68, 024107 (2003)]. LCBOPII contains a coordination dependent medium range term for bond distances between 1.7 and $4\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$, meant to reproduce the dissociation energy curves for single, double, and triple bonds and improve the reactive properties as well as the description of the liquid and of low coordinated phases. Other features of LCBOPII are a coordination dependent angular correlation, a correction for antibonding states, and a conjugation dependent torsional interaction based on ab initio calculations of the torsional barriers for a set of molecular configurations. We present results for the geometry and energetics of the graphite-to-diamond transformation and of the vacancy in diamond and graphite as well as the prediction of the energy barrier of the 5-77-5 defect in graphite and graphene for which ab initio results are available only for unsuitably small samples. In the accompanying paper (Ghiringhelli et al., Phys. Rev. B 72, 214103 (2005) we use LCBOPII to evaluate several properties, including the equation of state, of liquid carbon.

200 citations

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TL;DR: In this paper, the authors present an approach to the melting of graphene based on nucleation theory for a first order phase transition from the two-dimensional (2D) solid to the 3D liquid via an intermediate quasi-2D liquid.
Abstract: We present an approach to the melting of graphene based on nucleation theory for a first order phase transition from the two-dimensional (2D) solid to the 3D liquid via an intermediate quasi-2D liquid. The applicability of nucleation theory, supported by the results of systematic atomistic Monte Carlo simulations, provides an intrinsic definition of the melting temperature of graphene, ${T}_{m}$, and allows us to determine it. We find ${T}_{m}\ensuremath{\simeq}4510$ K, about 250 K higher than that of graphite using the same interatomic interaction model. The found melting temperature is shown to be in good agreement with the asymptotic results of melting simulations for finite disks and ribbons of graphene. Our results strongly suggest that graphene is the most refractory of all known materials.

168 citations


Cited by
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Journal ArticleDOI
TL;DR: In this paper, the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations, are discussed.
Abstract: This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric and magnetic fields, or by altering sample geometry and/or topology. The Dirac electrons behave in unusual ways in tunneling, confinement, and the integer quantum Hall effect. The electronic properties of graphene stacks are discussed and vary with stacking order and number of layers. Edge (surface) states in graphene depend on the edge termination (zigzag or armchair) and affect the physical properties of nanoribbons. Different types of disorder modify the Dirac equation leading to unusual spectroscopic and transport properties. The effects of electron-electron and electron-phonon interactions in single layer and multilayer graphene are also presented.

20,824 citations

Journal ArticleDOI
TL;DR: An overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.
Abstract: There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties, chemical tunability, and potential for applications has generated thousands of publications and an accelerating pace of research, making review of such research timely. Here is an overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.

8,919 citations

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TL;DR: The thermal properties of carbon materials are reviewed, focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder, with special attention given to the unusual size dependence of heat conduction in two-dimensional crystals.
Abstract: Recent years have seen a rapid growth of interest by the scientific and engineering communities in the thermal properties of materials. Heat removal has become a crucial issue for continuing progress in the electronic industry, and thermal conduction in low-dimensional structures has revealed truly intriguing features. Carbon allotropes and their derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range--of over five orders of magnitude--from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. Here, I review the thermal properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. Special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe the prospects of applications of graphene and carbon materials for thermal management of electronics.

5,189 citations

Journal ArticleDOI
TL;DR: In this paper, the authors review thermal and thermoelectric properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder.
Abstract: Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range – of over five orders of magnitude – from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. I review thermal and thermoelectric properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. A special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe prospects of applications of graphene and carbon materials for thermal management of electronics.

3,609 citations

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TL;DR: In this paper, a broad review of fundamental electronic properties of two-dimensional graphene with the emphasis on density and temperature dependent carrier transport in doped or gated graphene structures is provided.
Abstract: We provide a broad review of fundamental electronic properties of two-dimensional graphene with the emphasis on density and temperature dependent carrier transport in doped or gated graphene structures. A salient feature of our review is a critical comparison between carrier transport in graphene and in two-dimensional semiconductor systems (e.g. heterostructures, quantum wells, inversion layers) so that the unique features of graphene electronic properties arising from its gap- less, massless, chiral Dirac spectrum are highlighted. Experiment and theory as well as quantum and semi-classical transport are discussed in a synergistic manner in order to provide a unified and comprehensive perspective. Although the emphasis of the review is on those aspects of graphene transport where reasonable consensus exists in the literature, open questions are discussed as well. Various physical mechanisms controlling transport are described in depth including long- range charged impurity scattering, screening, short-range defect scattering, phonon scattering, many-body effects, Klein tunneling, minimum conductivity at the Dirac point, electron-hole puddle formation, p-n junctions, localization, percolation, quantum-classical crossover, midgap states, quantum Hall effects, and other phenomena.

2,930 citations