Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies

文献情報

出版日 2009-04-29

DOI 10.1039/B901333D

インパクトファクター 3.676

著者

Ying Li, Yong-Jun Liu, Di Wu, Zhi-Ru Li

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要旨

The lowest-energy structures and stabilities of the BLin+ (n = 1–7) cluster cations are reported using the B3LYP, MP2, and CCSD(T) methods with the 6-311+G(d) basis set. The first three-dimensional ground state in BLin+ occurs for BLi5+ and the impurity, B atom, is seen to be trapped in an Li cage from BLi5+ onwards. Significant changes occur for BLin+ (n = 2–4) when compared with their corresponding neutral clusters. However, there is very little change between the geometries of neutral and charged clusters for BLi6+ and BLi7+. The evolution of the binding energies, vertical and adiabatic electron affinities, and dissociation enthalpies with the size of BLin+, show an especial stability for BLi6+ among BLin+ cluster cations. The unique stability of the 8-valence electron BLi6+ can be understood from the cluster electronic shell model (CSM).

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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