The effects of external electric field F on band gap E g (D, F) of silicon nanowires (SiNWs) in
a diameter range of D= 0.45− 1.79 nm are quantitatively calculated using density functional …

Structural and chemical properties of the building block of silica nanowires,(SiO2) 6, are
investigated with the theory of atoms and molecules (QTAIM). Twenty-five conformers have …

Structural and dynamic properties of the building block of silica nanowires,(SiO2) 6, are
investigated by Born− Oppenheimer quantum molecular dynamics simulations. Thirteen …

Density functional theory and molecular dynamics simulations have been used to optimize
the structure of nanowires of SiO2. The starting structures were based on β-cristobalite, ortho …

The quantum confinement and electronic properties of silicon nanowires (SiNWs) under an
external strain field ε and an electric field E—as well as both (ε plus E)—are systematically …

The structural characters and the possible synthetic routes of the hypothetical silica
nanotubes (NTs) have been explored by using first-principles calculations. Silica nanorings …

It is reported that silicon nanodots (SiNDs) present excellent optical and electronic
properties. For applications of SiNDs in the electric industry, external fields (such as the …

The possible reaction pathways of dissociative adsorption of a single water molecule on the
sidewalls of armchair (n, n)(n= 4–10) single-walled silicon nanotubes (SWSiNT) have been …

The effects of external electric field F on band gap E g (D, F) of ZnO nanowires (NWs) in a
diameter range ofD= 0.6–2.0 nm are investigated using first-principles density-function …

Методом функціоналу густини (обмінно-кореляційний функціонал B3LYP, базис 6-31
G**) досліджені геометричні та енергетичні характеристики двох типів сфероподібних …