We present Morse parameters for the interaction of graphene and silicene surfaces with the
atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from …

Graphene shows great promise as a transparent conductive electrode for optoelectronic
applications. However, residues generated during the graphene transfer process lead to the …

Two-dimensional (2D) layered materials are an indispensable cornerstone of modern
industry, which harnesses their strengths and creativity for energy, catalysis, sensors, and …

We combined the density functional theory and classical molecular dynamics to study the
time evolution and thermal stability of copper nanoparticles wrapped in graphene flakes. We …

Pyrolysis of filmogenic natural polymers gives rise to the formation of films of few-layers
defective, undoped, and doped graphenes with low electrical conductivity (3000 to 5000 …

In this study, we designed a computational model involving energy decomposition using
ground state energy minimized geometries resulting from a general-purpose neural network …

With a combination of outstanding properties and a wide spectrum of applications, graphene
has emerged as a significant nanomaterial. However, to realize its full potential for practical …

Using the density functional theory coupled with the nonorthogonal tight-binding model, we
analyze the chemisorption of hydrogen atoms and hydroxyl groups on the unstrained and …

In the present work, the results of molecular dynamics simulation of the central scattering of
nitrogen atoms by C60 fullerenes with different impact parameters is presented. Three …

We present a density functional study of various polymorphs of graphene fully functionalized
with hydrogen, chlorine, fluorine, and hydroxyl groups. We consider the influence of the …