The water wettability of coal is a major factor affecting its flotation performance, and thus it is
imperative to explore the wetting mechanism. Previous studies on wettability mainly focused …

Atomic defects have a significant impact on the low-energy properties of graphene systems.
By means of first-principles calculations and tight-binding models we provide evidence that …

We investigate the effects of atomic vacancies on the band structure of multilayer
phosphorene using a combination of the tight-binding model and the band unfolding …

Solid-state carbon materials, such as graphite and graphene, are at the forefront of materials
research because of their unique electronic, vibrational, and mechanical properties, leading …

Abstract Monolayer niobium oxychloride (NbOCl 2), synthesized as reported in Guo et
al.(2023), exhibits potential as a quantum light source. Our density functional theory (DFT) …

We study the electronic properties of graphene with triangular defects in the
superhoneycomb arrangement by performing first-principles calculations within the …

Carbon fiber (CF) is a promising lightweight alternative to steel and is of significant interest
for energy applications. As CF continues to find new uses and is exposed to new external …

Large-scale graphene samples are mostly grown through chemical processes, which
unavoidably introduce structural defects such as vacancies and adatoms that impede …

Computational studies using the density functional theory (DFT) were employed to analyze
defect configurations in g-SiC. The SiC supercells containing 72 atoms were used for …

The results of studying the effect of geometric and thermodynamic parameters of thermal
evaporation and copper deposition on graphene lying on the Cu (111) surface on the …