Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (17): 1836-1840. Previous Articles     Next Articles

Original Articles

(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

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