Ab initio investigation of structure, stability, thermal behavior and infrared spectra of (BN)4 cluster

作者：Zhao, Ying-Qin; Liu, Lei; Hu, Cui-E^*; Cheng, Yan^*

来源：Computational and Theoretical Chemistry, 2018, 1141: 1-6.

DOI：10.1016/j.comptc.2018.08.012

• (BN)(4) clusters
• Topological analysis
• Polarizability
• IR spectra
• Energy gap

We used the particle swarm optimization method to search a variety of isomers of (BN)(4) clusters, and then using the density functional theory of quantum chemistry calculation method to optimize the structures of the chosen isomers at B3LYP/6-31G(d) level. The results show that there are seven configurations are stable stationary points on the potential energy surface. The geometry optimization, infrared spectrum, relative Gibbs free energy, vibrational spectroscopy and topological analysis are implemented for the seven representative clusters. Our results show the diversity of (BN)(4) clusters. The relationship between the structural stability and their symmetry are discussed. We have obtained the lowest energy structure R1 which is the most stable structure, consistent with the previous results. We have also obtained their energy order at different temperatures by calculating the Gibbs free energy. Topological analysis of (BN)(4) cluster indicates that the dominant interaction between B and N is covalent interaction.

• 出版日期2018-10-1
• 单位重庆师范大学; 四川大学