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Citation: LUO Xiao-Yan, JIA Wen-Hong, ZHANG Cong-Jie. Structure and Electronic Properties of In_nNa and In_nNa⁺(n=2-8) Clusters[J]. Acta Physico-Chimica Sinica, ;2009, 25(02): 261-266. doi: 10.3866/PKU.WHXB20090211 shu

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

1.
School of Chemistry&Materials Science, Shaanxi Normal University, Xi’an 710062, P. R. China

Received Date: 16 September 2008
Available Online: 22 December 2008

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 od agreement with experiment values.
- InnNa clusters; Density functional theory; Structure; Stability
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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