| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394491 | Computational and Theoretical Chemistry | 2012 | 8 Pages |
Abstract
⺠A cubic Be@Ge8 ground state was found after B3LYP/6-31G* optimizations. ⺠Be hypervalency and Be-Ge covalency were ratiocinated from back-donation. ⺠The 6-311++G(3df) energies concluded a C2v Be@Ge8 as the ground state. ⺠Found the number of Be-Ge and Ge-Ge bonds compete to affect cluster stabilities. ⺠Conversion pathways from exohedral BeGe8 to Be@Ge8 were illustrated.
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Authors
Yu-Ming Hung, Gong-Ming Ho, Zhen-Feng Zhang,