Structural Evolution and Electronic Properties of Selenium-Doped Boron Clusters SeB_n^0/- (n = 3-16).

ABSTRACT: A theoretical research of structural evolution, electronic properties, and photoelectron spectra of selenium-doped boron clusters SeB_n^0/- (n = 3-16) is performed using particle swarm optimization (CALYPSO) software in combination with density functional theory calculations. The lowest energy structures of SeB_n^0/- (n = 3-16) clusters tend to form quasi-planar or planar structures. Some selenium-doped boron clusters keep a skeleton of the corresponding pure boron clusters; however, the addition of a Se atom modified and improved some of the pure boron cluster structures. In particular, the Se atoms of SeB₇^-, SeB₈^-, SeB₁₀^-, and SeB₁₂^- are connected to the pure qu

SUBMITTER: Yang YJ 

PROVIDER: S-EPMC9824103 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature