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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (17): 1836-1840. 上一篇    下一篇

研究论文

(GaP)n和(GaP)n－ (n＝10～16)团簇的结构与稳定性研究

郭彩红, 贾建峰, 武海顺*   

  1. (山西师范大学化学与材料科学学院 临汾 041004)
  • 投稿日期:2006-03-14 修回日期:2007-03-09 发布日期:2007-09-14
  • 通讯作者: 武海顺

Study of Geometric Structure and Stability of (GaP)n and (GaP)n－ (n＝10～16) Clusters

GUO Cai-Hong; JIA Jian-Feng; WU Hai-Shun*   

  1. (School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004)
  • Received:2006-03-14 Revised:2007-03-09 Published:2007-09-14

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采用密度泛函理论B3LYP/Lanl2dz方法对(GaP)n和(GaP)n－ (n＝10～16)团簇的一系列异构体的结构和稳定性进行了研究. 讨论了中性团簇得到一个电子之后, 几何结构和电子性质的变化. 频率分析预测出最强吸收峰位于341～390 cm－1区域. 从能隙、结合能和能量二次差分等方面综合考虑, 具有Th对称性的(GaP)12和(GaP)12－分别是中性(GaP)n和阴离子(GaP)n－团簇中最稳定的, 而具有Td点群结构的(GaP)16也比较稳定, 究竟哪种结构易于合成还有待于实验的进一步证实. 在相同理论水平上计算了基态(GaP)n (n＝10～16)的绝热电子亲合势(AEAs)及其基态阴离子的垂直电离能(VDEs), 这对以后的实验数据分析将有一定的参考价值.

关键词: 密度泛函理论, (GaP)n和(GaP)n－团簇, 垂直电离能, 绝热电子亲合势

B3LYP/LanL2dz density functional theory calculations have been carried out on structure and stability of (GaP)n and (GaP)n－ (n＝10～16) clusters. It is focused on the changes in structural and electronic properties upon the addition of an electron to the corre-sponding neutral clusters. Harmonic vibrational frequency analysis presented predicts that the strongest in-frared vibrational mode is in the 341～390 cm－1 regions. Among different (GaP)n and (GaP)n－ (n＝10～16) clusters, (GaP)12 and (GaP)12－ with Th symmetry are the most stable in consideration of energy gap, binding energy and energy secondary differences. At the same time, (GaP)16 with Td symmetry is also more stable than other species. It should be observed by experiments, which of clusters on earth is the most stable. And the vertical detach-ment energies (VDEs) of (GaP)n－ and the adiabatic electron affinities (AEAs) of (GaP)n were calculated, which should be useful for the analysis of future data.

Key words: density functional theory, (GaP)n and (GaP)n－ clusters, vertical detachment energy, adiabatic electron affinity