相关论文: Molecular hydrogen in graphite: A path-integral si…

The Young's modulus of graphene is investigated through the intrinsic thermal vibration in graphene which is `observed' by molecular dynamics, and the results agree quite well with the recent experiment [Science \textbf{321}, 385 (2008)].…

Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…

Aims. Interstellar dust grains, because of their catalytic properties, are crucial to the formation of H2, the most abundant molecule in the Universe. The formation of molecular hydrogen strongly depends on the ability of H atoms to stick…

We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajectory surface hopping calculations are performed. They predict…

The lubricating ability of graphite largely depends on the environmental humidity, essentially the amount of water in between its layers. In general, intercalated molecules in layered materials modify their extraordinary properties by…

Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…

We report high-quality two-dimensional (2D) electron and hole gases induced at the surface of graphite by the electric field effect. The 2D carriers reside within a few near-surface atomic layers and exhibit mobilities up to 15,000 and…

We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…

Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of…

Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…

Currently, the study of systems confined within various materials, such as graphene and graphene oxide, for diverse applications such as water desalination, metal separation from water, battery cells, and high-efficiency capacitors, is very…

Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures…

There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and…

We present an approach to the melting of graphene based on nucleation theory for a first order phase transition from the 2D solid to the 3D liquid via an intermediate quasi-2D liquid. The applicability of nucleation theory, supported by the…

We demonstrate molecular beam growth of graphene on biotite mica substrates at temperatures below 1000{\deg}C. As indicated by optical and atomic force microscopy, evaporation of carbon from a high purity solid-state source onto biotite…

Recently we reported a high precision optical frequency measurement of the (v,L):(0,2)->(8,3) vibrational overtone transition in trapped deuterated molecular hydrogen (HD+) ions at 10 mK temperature. Achieving a resolution of 0.85…

Graphane is a quasi-two-dimensional material consisting of a single layer of fully hydrogenated graphene, with a C:H ratio of 1. We study nuclear quantum effects in the so-called chair-graphane by using path-integral molecular dynamics…

The optical conductivity of graphite in quantizing magnetic fields is analytically evaluated for frequencies in the range of 10--300 meV, where the electron relaxation processes can be neglected and the low-energy excitations at the "Dirac…

Measuring inelastic rates with partial wave resolution requires temperatures close to a Kelvin or below, even for the lightest molecule. In a recent experiment Perreault et al. [1] studied collisional relaxation of excited HD molecules in…

Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…