A theoretical study of structures and chemical bonding of mixed clusters X3Y3H6 (X = B, Al, Ga, In Y = N, P, As, Sb)

作者：Feng, Xiao-Juan^*; Zhang, Meng; Zhao, Li-Xia; Zhang, Hong-Yu; Luo, You-Hua

来源：Computational and Theoretical Chemistry, 2014, 1029: 84-90.

DOI：10.1016/j.comptc.2013.12.015

• X3Y3H6 clusters
• structures
• stability
• chemical bonding

By using density functional theory (DFT) and MP2 method, we optimized the plane-form, chair-form, and boat-form of X3Y3H6 (X = B, Al, Ga, In Y = N, P, As, Sb) clusters. The results indicate that the plane form of X3N3H6 clusters are more stable than chair and boat form. For other considered clusters, the chair form is more stable than plane and boat form. The difference in energy between chair form and boat form are no more than 0.2 eV. B3N3H6 cluster is the most stable among considered clusters by calculating binding energy, and the stability of In3Sb3H6 cluster is the lowest. In addition, the binding energy of B3N3H6 cluster is 5.009 eV, and only 0.74 eV lower than that of C6H6(5.749 eV). By using AdNDP method, we found that B3N3H6 cluster has six pi-electrons. According to Huckel's 4n + 2 rule, it should be pi aromatic, which also explains the stability of planar structure for B3N3H6 cluster. Other considered clusters are apt to chair form owing to pseudo-Jahn-Teller effect.

• 出版日期2014-2-1
• 单位华东理工大学