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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 As? unit and As? 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

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

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 Asn (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 cl ...[more]

PMID: 30177623

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