| Autor: |
Yan-Ni Lai, Hai-Shun Wu, Haijun Jiao, Jianfeng Jia |
| Rok vydání: |
2010 |
| Předmět: |
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| Zdroj: |
The journal of physical chemistry. A. 114(48) |
| ISSN: |
1520-5215 |
| Popis: |
A tube Ge 60 H 60 isomer in D 5d symmetry with fused five-membered rings located at the ends of the tube is more stable than the fullerene-like I h cage isomer at the B3LYP/cc-pVDZ level of theory. Introducing endo Ge-H bonds increases the stability of both cage and tube isomers. The most stable tube isomer can admit six endo Ge-H bonds. The cage isomer can admit 10-12 endo Ge—H bonds (H 10 @Ge 60 H 50 and H 12 @Ge 60 H 48 ), and they also represent the most stable Ge 60 H 60 isomers. The stability order and structural patterns of Ge 60 H 60 are the same as those found for the corresponding Si 60 H 60 isomers. Moreover, it is found that the 6-31G(d,p) basis set fails to predict the relative energies of the Ge 60 H 60 isomers and the Ge 6 H 6 isomers. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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