摘要
利用Gaussian-94计算程序中的B3LYP方法,在6-311+G(2d)6d基组下,对Si5,Si5H3,Si5H6,Si5Li3和Si5Na3原子簇的几何结构进行优化和频率计算.结果表明,Si5原子簇中最稳定的具有D3h对称性的结构中,位于同一平面上的3个Si原子确实具有剩余的成键能力,可以与3个H,Li,Na原子和6个H原子形成稳定的化合物.研究还发现,虽然H,Li和Na都属同一主族,但它们与Si5原子簇中Si原子的键连方式却不同,而且它们的加入,对Si5原子簇的"三角双锥"结构也有不同的影响.
Structures and harmonic vibrational frequencies for the Si5H3,Si5H6,Si5Li3 and Si5Na3 clusters have been investigated in this paper at the B3LYP/6-311G+(2d)level using Gaussian-94 program.It indicates that the three silicon atoms,which are in the same trigonal plane of the most stable structure with D3h symmetry for Si5 cluster,have surplus bonding abilities.Thus,they can bond with three hydrogen,lithium,and sodium atoms and six hydrogen atoms to form four stable compounds,i.e.,Si5H3,Si5H6,Si5Li3,and Si5Na3.Although the hydrogen,lithium,and sodium atoms are in the same main group,they bond with the silicon atoms of the Si5 cluster by different ways,and the additions also have various influences on the trigonal bipyramid structure of Si5.
出处
《分子科学学报》
CAS
CSCD
2003年第2期103-108,共6页
Journal of Molecular Science
基金
辽宁省教委基金资助项目
吉林大学青年教师基金资助项目
