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Electronic and magnetic properties of stacked graphene quantum dots
The electronic properties of vertically coupled stacked graphene quantum dots (GQDs) of triangular shape are investigated using density functional theory, including the influence of applied electric field. Both bilayer and ...
Topological bands in the PdSe2 pentagonal monolayer
The electronic structure of monolayer pentagonal palladium diselenide (PdSe2) is analyzed from the topological band theory perspective. Employing first-principles calculations, effective models and symmetry indicators, we ...
Impact of single Pt atom adsorption on fundamental properties of blue phosphorene and its activity toward hydrogen evolution reaction
The adsorption of single H atom and H2 on blue phosphorene monolayer with and without Pt atom adsorbed on the surface has been investigated using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation ...
Impact of different structural defects on fundamental properties of blue phosphorene nanotubes
Using density functional theory, we present the effect of different structural defects on electronic and optical properties of blue phosphorene nanotubes of both armchair and zigzag chirality. In addition, we have considered ...