Related papers: A simple function for calculating the interaction …
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
The study of the interaction potential between static charges within Monte-Carlo simulation of graphene is carried out. The numerical simulations are performed in the effective lattice field theory with noncompact $3 + 1$-dimensional…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…
This paper is devoted to development of perturbation theory for studying the properties of graphene sheet of finite size, at nonzero temperature and chemical potential. The perturbation theory is based on the tight-binding Hamiltonian and…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
A simple model for flexural phonons in graphite (and graphene, corresponding to the limiting case of infinite distance between carbon planes) is proposed, in which the local dipolar moment is assumed to be proportional to the curvature of…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
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…