摘要
使用分子图形软件设计出多种B4N4的同分异构体,然后采用量子化学计算方法的密度泛函理论在B3LYP/6-31G(d)水平下对各个分子进行了全构型优化、谐振频率分析,结果表明有5种构型是势能面上的稳定驻点.对这些构型的几何构型、前线分子轨道和B4N4团簇中原子的成键性质、杂化方式进行了详细地分析.结果表明,B、N原子上加H后有利于分子团簇的稳定.
B4N4 isomers were designed by the molecular figure software. The full geometry optimization and harmonic vibration frequency analysis were performed at B3LYP/6 -31G（d）level of quantum chemistry,indicating the five isomers were stationary points on the potential energy surface of B4N4 molecules. The geometry structures, frontier molecular orbitals （FMO） and mulliken population have been investigated. The bonding properties and hybrid type were also analyzed in detail, and adding hydrogen atoms to boron or nitrogen will strengthen the stabilities of BN cluster.
出处
《滨州学院学报》
2008年第3期44-48,共5页
Journal of Binzhou University
