| 題名: | Bonding properties and isomeric conversion pathways from exohedral to endohedral BeGe8 clusters |
| 作者: | Hung, YM (Hung, Yu-Ming)
Ho, GM (Ho, Gong-Ming)
Zhang, ZF (Zhang, Zhen-Feng) |
| 貢獻者: | Dept Chem |
| 關鍵詞: | DENSITY-FUNCTIONAL THEORY
SODIUM BINARY CLUSTERS
GERMANIUM CLUSTERS
ELECTRONIC-STRUCTURES
SILICON CLUSTERS
DOPED GERMANIUM
BERYLLIUM ATOMS
GE-N
METAL
SI |
| 日期: | 2012-11 |
| 上傳時間: | 2013-02-19 13:43:59 (UTC+8) |
| 摘要: | The B3LYP/6-31G* method was employed to optimize the BeGe8 isomeric structures. Some adsorptive precursors can be formed without experiencing activation energy. Hirshfeld charges and Mayer total valences analysis show that a larger extent of back-donation leading to a higher Be negativity and hypervalency. All Be-Ge bonds are covalent, not ionic, according to charge partitions and M.O. analysis. Cluster energies obtained by the 6-31G* and 6-311++G(3df) basis sets show significant difference and the 6-311++G(3df) energies correlate better with bonding properties. The 6-31G* ground state is a cubic Be@Ge-8 that agrees with the literature. However, the 6-311++G(3df) ground state is a cube-distorted C-2v Be@Ge-8 with less cage strain. The Wade Mingos rule was added to explain this change. Conversion pathways from the lowest-energetic adsorptive exohedrons to the lowest-energetic endohedrons have been explored and the Mayer bond orders assisted to describe part of the conversion progress. (C) 2012 Elsevier B.V. All rights reserved. |
| 關聯: | COMPUTATIONAL AND THEORETICAL CHEMISTRY 卷: 999 頁數: 154-161 |
| 顯示於類別: | [化學系所] 期刊論文
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