First-Principles Studies on the Structural and Electronic Properties of As Clusters.

ABSTRACT: Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters As_n (n = 2⁻24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As₈ unit and As₂ bridge are found to be dominant for the larger cluster As_n (n ≥ 8). Furthermore, the possible geometric structures of As₂₈, As₃₈, and As₁₈₀ are predicted based on the growth pattern.

SUBMITTER: Yan J 

PROVIDER: S-EPMC6163391 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature