A series of quasi-icosahedral gold fullerene cages: Structures and stability

作者：Ning, Hua; Wang, Jing; Ma, Qing-Min; Han, Hui-Yun; Liu, Ying^*

来源：Journal of Physics and Chemistry of Solids, 2014, 75(5): 696-699.

DOI：10.1016/j.jpcs.2014.01.004

• Electronic structure

An icosahedron-based template has been proposed and applied to produce a series of initial icosahedral Au-n (n=32, 42, 72, 92, and 122) cages. Relativistic density functional theory calculations have subsequently been performed on these structures. The results show that two new, large cages for Au-92 and Au-122 have good stability, and that the optimized cages with I-h symmetry are quasi-icosahedron and low-lying in energy. Moreover, the HOMO-LUMO gaps of the Au-92 and Au-122 cages are very small, suggesting strong metallicity. Analyses of the electronic orbitals show sp-d hybridization in the Au-92 and Au-122 cages.

• 出版日期2014-5
• 单位北京科技大学; 河北师范大学; 广西大学