Citation: NG Liang-Fa, WU Xin-Min, LI Wei, QI Chuan-Song. Stability and Aromaticity of XB₆⁺ (X=C, Si, Ge, Sn, Pb) Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 831-836. doi: 10.3866/PKU.WHXB20110412 shu

Stability and Aromaticity of XB₆⁺ (X=C, Si, Ge, Sn, Pb) Clusters

1.
College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, P. R. China

Received Date: 29 December 2010
Available Online: 3 March 2011

The geometries, stability and chemical bonding of XB₆⁺(X=C, Si, Ge, Sn, Pb) clusters were investigated using ab initio (MP2) and density functional theory (DFT: B3LYP and B3PW91) methods. Analytical gradients with polarized split-valence basis sets (6-311+G(d)) were used for B, C, Si, and Ge. The relativistic effective core potential with the LANL2DZ basis sets were chosen for Sn and Pb. The results show that the C_s symmetric pseudo-planar XB₆⁺(X=C, Si, Ge, Sn, Pb) structures are the global minima on the potential energy surfaces, which are more stable than the C_6v symmetric pyramidal and C₂ symmetric quasi-pyramidal structures. We carried out a natural bond orbital (NBO) analysis of all these minima at the B3LYP level, and calculated and discussed the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps, the molecular orbitals (MO), and the nucleus-independent chemical shifts (NICS) of the most stable structure. The nature of the X―B and B＝B bonds in these minimum structures and the aromatic characteristics (σ and π) of the most stable configuration were analyzed at the B3LYP level.
- Density functional theory,
- Ab initio calculation,
- Hetero-polyboron cluster,
- Aromaticity
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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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Stability and Aromaticity of XB₆⁺ (X=C, Si, Ge, Sn, Pb) Clusters