相关论文: Molecular hydrogen in graphite: A path-integral si…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
We derive radial and vertical distributions of HI and H2 gas densities in our Galaxy by using the terminal velocity method. We calculate the molecular fraction (f_mol) defined as the ratio of the molecular hydrogen to total hydrogen gas…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
Incorporation mechanisms of H_2 in silica glass were studied with Raman and infrared (IR) microspectroscopy. Hydrogenated samples were prepared at temperatures between 800 deg C and 955 deg C at 2 kbar total pressure. Hydrogen fugacities…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
We have mapped the warm molecular gas traced by the H_2 S(0) - H_2 S(5) pure rotational mid-infrared emission lines over a radial strip across the nucleus and disk of M51 (NGC 5194) using the Infrared Spectrograph (IRS) on the Spitzer Space…
We report results from a FUSE survey of interstellar molecular hydrogen (H2) in the Galactic disk toward 139 O-type and early B-type stars at Galactic latitudes $|b| < 10^{\circ}$, with updated photometric and parallax distances. The H2…
We propose a hydrodynamic model describing steady-state and dynamic electron and hole transport properties of graphene structures which accounts for the features of the electron and hole spectra. It is intended for electron-hole plasma in…
We adopt the GW approximation and random phase approximation to study finite temperature effects on the inelastic mean free path and quasiparticle lifetime by directly calculating the imaginary part of the finite temperature self-energy…
Dielectric relaxation spectroscopy 10^-1 Hz to 10^6 Hz) is employed to study the molecular dynamics of poly(dimethylsiloxane) (PDMS, Mw=1.7 10^5 g/mol and Mw=9.6 10^4 g/mol as grafted films with thicknesses d below and above the radius of…
This article discusses the behavior of submonolayer quantum films (He and H2) on graphene and newly discovered surfaces that are derived from graphene. Among these substrates are graphane (abbreviated GH), which has an H atom bonded to each…
Nitrogenated holey graphene (NHG), a two-dimensional graphene-derived material with a C2N stoichiometry and evenly distributed holes and nitrogen atoms in its basal plane, has recently been synthesized. We performed first principles…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption…
We compute an approximate set of longitudinal quasiparticle modes for a hydrogen condensate as produced in the MIT experiments. An expansion in quasiparticles using a simple one-dimensional Bogoliubov picture shows however that at the high…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…