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

Materials

Jingjing Xia¹  Binwen Zhang²  Jialin Yan²  Qinfang Zhang²  Baolin Wang³ 

[1] College of Education Science, Nantong University, Nantong 226019, China;School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, China;School of Physical Science and Technology, Nanjing Normal University, Nanjing 210023, China;

关键词: atomic clusters;    density functional theory;    genetic algorithm;   

DOI  :  10.3390/ma11091596

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown