First-Principles Studies on the Structural and Electronic Properties of As Clusters
Keyword(s):
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.
2014 ◽
Vol 510
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pp. 33-38
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2016 ◽
Vol 27
(03)
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pp. 1650035
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2021 ◽
Vol 1951
(1)
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pp. 012010
2021 ◽
Vol 128
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pp. 114619
1998 ◽
Vol 109
(16)
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pp. 6626-6630
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