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

Jialin Yan; Jingjing Xia; Qinfang Zhang; Binwen Zhang; Baolin Wang

doi:10.3390/ma11091596

,

and

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.

Materials2018, 11(9), 1596;https://doi.org/10.3390/ma11091596

This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties

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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 As₈ unit and As₂ 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.

Keywords:

atomic clusters; density functional theory; genetic algorithm

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