相关论文: Hydrogen dynamics on defective monolayer graphene

We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…

At low temperatures (10 K), hydrogen atoms can diffuse quickly on grain ice mantles and frequently encounter hydrogen molecules, which cover a notable fraction of grain surface. The desorption energy of H atoms on H2 substrates is much less…

This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…

Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…

Generic interacting many-body quantum systems are believed to behave as classical fluids on long time and length scales. Due to rapid progress in growing exceptionally pure crystals, we are now able to experimentally observe this collective…

We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were…

The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…

We study non-linear dc transport in graphene using a hydrodynamic approach and conclude that in clean samples the drift velocity saturates at a weakly density-dependent value v_{sat} ~ 10^7 cm/s. We show that saturation results from the…

The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…

The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…

We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…

The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…

Despite being only one-atom thick, defect-free graphene is considered to be completely impermeable to all gases and liquids. This conclusion is based on theory and supported by experiments that could not detect gas permeation through…

Plasma-enhanced chemical vapor deposition (PECVD) provides a low-temperature, highly-efficient, and catalyst-free route to fabricate graphene materials by virtue of the unique properties of plasma. In this paper, we conduct reactive…

There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…

The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…

Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…

Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…

A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…