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利用密度泛函理论(DFT)对GanN-(n=2—8)和GanN-2 (n=1—7)阴离子团簇的结构及稳定性进行了研究.在B3LYP/6-31G*水平上进行了结构优化和频率分析，得到了GanN-(n=2—8)和GanN-2(n=1—7)阴离子团簇的基态结构.在这些团簇中，原子总数小于等于6的团簇的几何结构为平面结构，原子总数大于6的团簇的几何结构为立体结构；在所研究的团簇中，Ga4N-，Ga6N-,Ga4N-2和Ga5N-2的基态结构较稳定.
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关键词:
- GanN-m团簇 /
- 密度泛函理论(DFT) /
- 几何结构
Structures and stability of GanN-(n=2—8) and GanN-2 (n=1—7) anionic clusters have been studied using the density functional theory (DFT). Structural optimization and frequency analysis were carried out at the B3LYP/6-31G* level. All ground states of GanN-(n=2—8) and GanN-2 (n=1—7) clusters have been obtained. Our calculations reveal that there exists a transition from planar to spacial structures at the total number of the atoms being 5 with increasing cluster size. Among different GanN-(n=2—8) and GanN-2 (n=1—7) anionic clusters, Ga4N-， Ga6N-, Ga4N-2 and Ga5N-2 are more stable.-
Keywords:
- GanN-m clusters /
- density functional theory(DFT) /
- geometric structure
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中国物理学会期刊
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