Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (02): 261-266.doi: 10.3866/PKU.WHXB20090211

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Structure and Electronic Properties of InnNa and InnNa+(n=2-8) Clusters

LUO Xiao-Yan; JIA Wen-Hong; ZHANG Cong-Jie   

  1. School of Chemistry&Materials Science, Shaanxi Normal University, Xi’an 710062, P. R. China
  • Received:2008-09-16 Revised:2008-10-22 Published:2009-01-16
  • Contact: ZHANG Cong-Jie

Abstract: Structures and vibrational frequencies of InnNa and InnNa+(n=2-8) clusters were investigated with density functional theory at B3LYP level. The results show that the most stable structures of InnNa (n=2,3,4, 6) have C2v, C3v, C4v and C2v symmetry, respectively. The InnNa (n=5, 7, 8) clusters have a C1 point group symmetry. InnNa (n=4-8) clusters have the same character as Na is located within the plane formed by the four In atoms. The most stable structures for InnNa+(n=2-8) clusters are similar to their neutral structures, except for In2Na+, In4Na+ and In7Na+. The average binding energy, second-order difference of energy and adiabatic ionization potentials of InnNa (n=2-8) clusters were calculated at the same theoretical level. We found an odd-even alternative character between the second-order difference of energy and the cluster size. In4Na and In6Na are more stable than the other studied compounds. The calculated adiabatic ionization potentials are in good agreement with experiment values.

Key words: InnNa clusters, Density functional theory, Structure, Stability


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