中国物理B ›› 2014, Vol. 23 ›› Issue (3): 33101-033101.doi: 10.1088/1674-1056/23/3/033101
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
阮文, 谢安东, 伍冬兰, 罗文浪, 余晓光
Ruan Wen (阮文), Xie An-Dong (谢安东), Wu Dong-Lan (伍冬兰), Luo Wen-Lang (罗文浪), Yu Xiao-Guang (余晓光)
摘要: The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ionization potential energies of small LimBn (m+n=12) clusters were investigated by the density functional theory B3LYP with a 6-311+G (2d, 2p) basis set. All the calculations were performed using the Gaussian09 program. For the study of the LimBn clusters, the global minimum of the B12 cluster was chosen as the starting point and the boron atoms were gradually replaced by Li atoms. The results showed that as the number of Li atoms increased, the stability of the LimBn cluster decreased and the physical and chemical properties became more active. In addition, on average there was a large charge transfer from the Li atoms to the B atoms.
中图分类号: (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))