高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (4): 614.

• 研究论文 • 上一篇    下一篇

RBa2Cu4O8(R=Dy,Ho,Er,Tm,Yb)和Y2Ba4Cu7O14.3的化学键参数计算

武志坚1, 杨明1,2, 张思远1   

  1. 1. 中国科学院长春应用化学研究所稀土化学与物理开放实验室, 长春 130022;
    2. 长春工程学院应用化学系, 长春 130021
  • 收稿日期:2000-03-02 出版日期:2001-04-24 发布日期:2001-04-24
  • 通讯作者: 武志坚(1963年出生),男,博士,副研究员,主要从事理论与计算化学方面的研究工作.E-mail:zjwu@ns.ciac.jl.cn E-mail:zjwu@ns.ciac.jl.cn
  • 基金资助:

    国家自然科学基金(批准号:29871029)资助

Calculation of Chemical Bond Parameters in RBa2Cu4O8 (R=Dy,Ho,Er,Tm,Yb) and Y2Ba4Cu7O14.3

WU Zhi-Jian1, YANG Ming1,2, ZHANG Si-Yuan1   

  1. 1. Laboratory of Rare Earth Chemistryand Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;
    2. Department of Applied Chemistry, Changchun Institute of Technology, Changchun 130021, China
  • Received:2000-03-02 Online:2001-04-24 Published:2001-04-24

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摘要： 使用复杂晶体上化学键理论计算了RBa2Cu4O8(R=Dy,Ho,Er,Tm,Yb)和Y2Ba4Cu7O14.3的化学键参数.结果表明,CuO链上的CuO键共价性大于它们在CuO2面的共价性.当金属元素与氧形成五配位时,其共价性的数值大于这些元素在六配位时的情形.

关键词: 化学键参数, RBa2Cu4O8, Y2Ba4Cu7O14.3

Abstract: Chemical bond parameters in RBa2Cu4O8(R=Dy, Ho, Er, Tm, Yb) and Y2Ba4Cu7O14.3 were calculated by using complex chemical bond theory. The results indicated that the bond covalency in CuOchain was larger than that in CuO2 plane. For metal atoms, the bond covalency of five coordinated case was larger than that of six coordinated case.

Key words: Chemical bond parameters, RBa2Cu4O8, Y2Ba4Cu7O14.3

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