Author(s): GUO Ya-Jing, LI Xiu-Yan, YANG Zhi, LIU Rui-Ping
Pages: 241-248
Year: 2014 Issue:  2
Journal: Journal of Atomic and Molecular Physics
Keyword:  Dianion clusters; Transition metal; Aromaticity; Density functional theory;
Abstract: 采用密度泛函理论,在B3PW91/LANL2DZ水平上对二价阴离子Znn2、Cdn2和Hgn2-(n=3～7)团簇的稳定结构、芳香性和电子结构进行了研究.研究结果表明:锌、镉和汞团簇的二价阴离子随着n增大其稳定性依次减弱.对于锌团簇来说,当n为奇数时具有较强芳香性,当n为偶数时芳香性较弱或呈现反芳香性,镉团簇和汞团簇的芳香性随着n值增大逐渐减小并最终向反芳香性转变.