| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394233 | Computational and Theoretical Chemistry | 2013 | 6 Pages |
Abstract
⺠Size-selective effects of some properties on clusters are studied using DFT method. ⺠The AuGe8- and AuGe9- structures are rearranged due to addition of an extra electron. ⺠Magic number of cagelike AuGen- clusters is favored at n = 10, the most stable one for n = 12. ⺠The HOMO-LUMO gaps show a decreased tendency along with the increasing size. ⺠AEA, VEA and VDE of the most stable clusters were obtained and discussed in detail.
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Physical and Theoretical Chemistry
Authors
Xiaojun Li, Kehe Su, Xiaohui Yang, Limei Song, Liming Yang,