相关论文: Computer Simulation of Carbonization and Graphitiz…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Graphite is the thermodynamically stable form of carbon, and yet is remarkably difficult to synthesise. A key step in graphite formation is the removal of defects at high temperature ($>$2300~$^{\circ}$C) that allow graphenic fragments to…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
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…
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…
Carbon materials are attracting increasing attention due to the novelty of the associated physical properties and the potential applications in high-tech devices. The possibility to achieve outstanding properties in macroscopic carbon…
The rapid advancement of quantum hardware brings a host of research opportunities and the potential for quantum advantages across numerous fields. In this landscape, quantum circuit simulations serve as an indispensable tool by emulating…
We report an in-depth study of the reduction of graphene oxide (GO) by in-situ thermal transmission electron microscopy (TEM) analysis. In-situ heating high-resolution TEM (HRTEM) imaging and electron energy-loss spectroscopy (EELS)…
Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
Oxidation of graphite and subsequent exfoliation leads to single layer graphene oxide (GO). GO has found many applications across diverse fields including medicinal chemistry, catalysis as well as a precursor for graphene. One of the key…
The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed…
Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…
Alkali intercalated graphite compounds represent a compelling modification of carbon with significant application potential and various fundamentally important phases. We report on the intercalation of graphite with alkali atoms (Li and K)…
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…
We employ scanning probe microscopy to reveal atomic structures and nanoscale morphology of graphene-based electronic devices (i.e. a graphene sheet supported by an insulating silicon dioxide substrate) for the first time. Atomic resolution…
We present a x-ray dichroism study of graphite surfaces that addresses the origin and magnitude of ferromagnetism in metal-free carbon. We find that, in addition to carbon $\pi$ states, also hydrogen-mediated electronic states exhibit a net…