Ontology highlight
ABSTRACT:
SUBMITTER: Yan J
PROVIDER: S-EPMC6163391 | biostudies-literature | 2018 Sep
REPOSITORIES: biostudies-literature
Yan Jialin J Xia Jingjing J Zhang Qinfang Q Zhang Binwen B Wang Baolin B
Materials (Basel, Switzerland) 20180903 9
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<sub>n</sub> (<i>n</i> = 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 cl ...[more]