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Open AccessArticle

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

1
School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, China
2
College of Education Science, Nantong University, Nantong 226019, China
3
School of Physical Science and Technology, Nanjing Normal University, Nanjing 210023, China
*
Authors to whom correspondence should be addressed.
Materials 2018, 11(9), 1596; https://doi.org/10.3390/ma11091596
Received: 10 August 2018 / Revised: 30 August 2018 / Accepted: 31 August 2018 / Published: 3 September 2018
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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 cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern. View Full-Text
Keywords: atomic clusters; density functional theory; genetic algorithm atomic clusters; density functional theory; genetic algorithm
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Yan, J.; Xia, J.; Zhang, Q.; Zhang, B.; Wang, B. First-Principles Studies on the Structural and Electronic Properties of As Clusters. Materials 2018, 11, 1596.

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