摘要
采用密度泛函理论中的B3LYP方法,在LANL2DZ基组水平上优化了WmBn(m+n≤7)团簇的几何结构,得到了它们的基态构型,并对其自然键轨道(natural bond orbital,NBO)以及振动光谱进行了计算研究.结果表明:团簇中NBO电荷分布状况与团簇的对称性相关;W原子比B原子电荷调节能力强,易与其他原子形成化学键;最大频率以及最强峰值对应的振动模式大部分是B原子或W原子的伸缩振动以及摇摆振动.
Geometric structures of WmBn (m+n≤7) clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level.For the ground state configurations , the polarizability, magnetism,NBO(natural bond orbital ) and vibrational spectrum are analyzed .The calculated results show that the charge distribution of NBO is related to the symmetry of cluster;W charge regulation capability is better than B , which is easy to form chemical bonds;the strongest peak vibration mode corresponds to stretching or wagging vibration of atom B or W .
出处
《江苏科技大学学报(自然科学版)》
CAS
2013年第4期399-408,共10页
Journal of Jiangsu University of Science and Technology:Natural Science Edition
基金
国家自然科学基金资助项目(51072072)
江苏省普通高校研究生科研创新计划基金资助项目(CXZZ12_0719)