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

We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…

The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

Using first principle approaches, we investigate the effects of isotope substitution on the inelastic features in the hydrogen molecular junction. We observe thatlocal heating and inelastic current have significant isotope-substitution…

This paper is an expanded edition of the rapid communication published several years ago by the author (Phys. Rev. B, v76, 041402(R), 2007) on the simulation of wetting transition of water on graphite, aiming to provide more details on the…

Wetting is a widespread phenomenon, most prominent in a number of cases, both in nature and technology. Droplets of pure water with initial radius ranging from 20 to 80 [\AA] spreading on graphitic surfaces are studied by molecular dynamics…

Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic…

(Abridged). In this paper, we present results from a large set of numerical simulations that demonstrate that H2 formation occurs rapidly in turbulent gas. Starting with purely atomic hydrogen, large quantities of molecular hydrogen can be…

By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in M\"obius strip formed from graphene are investigated. Two kinds of MV…

The thermal conductivity (TC) of isolated graphene with different concentrations of isotopes (C13) is studied with equilibrium molecular dynamics method at 300K. In the limit of pure C12 or C13 graphene, TC of graphene in zigzag and…

Graphene quality indicators obtained by Raman spectroscopy have been correlated to the structural changes of the graphene/Germanium interface as a function of in-vacuum thermal annealing. Specifically, it is found that graphene becomes…

We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harmonic oscillator. This procedure allowed us to study the…

We measure transport through a Ga[Al]As heterostructure at temperatures between 0.1 K and 30 K. Increasing the temperature enhances the electron-electron scattering rate and viscous effects in the two-dimensional electron gas arise. To…

With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…

Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…

Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R_mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including…

We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…

In addition to its exotic electronic properties graphene exhibits unusually high intrinsic thermal conductivity. The physics of phonons - the main heat carriers in graphene - was shown to be substantially different in two-dimensional (2D)…

We investigate the rotational properties of molecular hydrogen and its isotopes physisorbed on the surfaces of graphene and hexagonal boron nitride ($h$-BN), grown on Ni(111), Ru(0001), and Rh(111), using rotational excitation spectroscopy…

Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…