A density functional study of small neutral, anionic, and cationic indium clusters Inn, Inn−, and Inn+ (n = 2-15)
详细信息 查看全文
- 作者：Shunping Shia ; shishunping13@cdut.cn" class="auth_mail" title="E-mail the corresponding author ; Yiliang Liub ; Yong Lic ; Banglin Denga ; Chuanyu Zhanga ; Gang Jiangd
- 关键词：Inn(0 ; ± ; 1) clusters ; Density functional theory ; Geometrical structures ; Electronic properties
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 March 2016
- 年：2016
- 卷：1079
- 期：Complete
- 页码：47-56
- 全文大小：1984 K
文摘
- •
The structures of Inn±1 clusters are same from the Inn clusters.
- •
The stability analysis shows Inn− clusters are much higher than that of neutral Inn and cationic Inn+ clusters.
- •
In15 has the smallest AIP value and In4 has the smallest VIP value.
- •
The oscillation tendency of HOMO–LUMO energy gaps are the inverse for Inn+ and Inn clusters with Inn− clusters.
- •
In8 cluster is found that the charges are equal for each In atom.