A density functional study of small neutral, anionic, and cationic indium clusters In-n, In-n(-), and In-n(+) (n=2-15)

作者：Shi, Shunping^*; Liu, Yiliang; Li, Yong; Deng, Banglin; Zhang, Chuanyu; Jiang, Gang

来源：Computational and Theoretical Chemistry, 2016, 1079: 47-56.

DOI：10.1016/j.comptc.2016.01.016

• In-n((0,+/- 1)) clusters
• Density functional theory
• Geometrical structures
• Electronic properties

The density functional theory (DFT) is used to investigate the geometries, relative stabilities, electronic properties and natural population analysis for small neutral, anionic, and cationic indium clusters. From 2D to 3D structures of the neutral, anionic, and cationic indium clusters are studied. The optimized results indicate that the geometries of the anionic and cationic indium clusters exhibit large similarities from those of neutral indium. According to the calculations of the averaged binding energy, fragmentation energy, and second-order energy difference, we estimate the relative stabilities of In-n((0,+/- 1)) clusters. Odd-even alterations are found in the adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), adiabatic ionization potential energy (AIP), and vertical ionization potential energy (VIP) for the neutral, anionic, and cationic indium clusters. In-14 has the highest AEA, In-10 has the highest VDE, In-13 has the highest AIP, and In-5 has the highest VIP. The HOMO-LUMO gaps are also calculated for the In-n((0,+/- 1)) clusters to investigate their electronic properties. Natural population analysis reveals that the sign of the charge are zero for In-n clusters, In-n(-) clusters occupy the negative charges and In-n(+) clusters occupy the positive charges.

• 出版日期2016-3-1
• 单位成都理工大学; 四川大学; 西南民族大学