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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 As₈ unit and As₂ bridge are found to be dominant for the larger cluster As n ( n ≥ 8). Furthermore, the possible geometric structures of As 28 , As 38 , and As 180 are predicted based on the growth pattern.

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