摘要
采用量子化学密度泛函方法计算得到Co是（x=1～6）6组化合物的同分异构体及CoS2的晶体结构．对其分子结构与稳定性、光谱性质及其晶体结构性质进行了分析讨论．发现Co是和晶体结构中Co原子均带部分正电荷，S原子均带部分负电荷；Co可与不同比例的S原子形成配位键，并有很强的结合能．随着S原子比例的增加配位键伸长，结合能增大．计算的晶体结构数据很好地与实验测定结构吻合．计算结果可为锂插层研究提供有用的信息．
By using density functional （BaLYP-DFT） method of quantum chemistry, the CoSx （x= 1- 6） isomers and CoS2 crystal structure have been calculated. The molecular structures, stable crystal structure and spectra properties were analyzed for these species. Results show that Co can combine with difrent ratio S and form the coordinate bonds with strong binding energy. The coordinate bonds became longer（with the number of S and the binding energy larger）. The crystal calculated structures was in good agreement with the experimental structures. Results show that S possess bigger positive charger, Co with negative charger and the frontier molecular were mainly due to the contribution of S.
出处
《分子科学学报》
CAS
CSCD
2007年第2期129-134,共6页
Journal of Molecular Science
基金
北京市教委共建项目资助项目(XK114140479)
关键词
量子化学
密度泛函
几何构型
稳定性
quantum chemistry
DFT-methods
geometrical structure
stability
