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 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.
Highlights
Due to the fast development of nanotechnology, people are more interested in atomic clusters, which are composed of several to thousands of atoms, molecules, or ions through a physical or chemical bonding force [1]
Clusters can be regarded as the transitional forms between atoms and bulk, and their fundamental properties depend vitally on the cluster size
In our calculation the distance between the As atoms was 2.118 Å, which is closer to the experimental data compared with the 2.142 Å calculated using PBE/DND methods [22]
Summary
Due to the fast development of nanotechnology, people are more interested in atomic clusters, which are composed of several to thousands of atoms, molecules, or ions through a physical or chemical bonding force [1]. It is quite meaningful to study the structural and electronic properties of clusters using theoretical research, identifying their potential capacities for numerous applications. Vanadium doped phosphorus clusters, and pure and doped arsenic clusters have received a large amount of attention from both experimental and theoretical fields in recent years [12,13,14,15,16,17,18,19,20,21,22,23]. The study of Asn clusters has focused on small-sized clusters with n ≤ 5 [12,13,14,15,16,17]
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