摘要
对稀土－过渡金属间化合物Ｌｎ＿４Ｎｉ＿２Ｃ＿５（Ｌｎ＝Ｅｒ、Ｔｍ、Ｙｂ、Ｌｕ）进行了量子化学研究（采用离散变分Ｘ＿ａ方法）．结果表明：稀土元素Ｌｎ主要以４ｆ轨道相互重迭形成骨架结构．并以５ｄ，６ｓ，６ｐ轨道与Ｎｉ、Ｃ成键。化学键总结果是稀土原子提供电荷，Ｎｉ、Ｃ原子得电荷。稀土原子还形成空心的八面体链。两种结构的存在导致Ｌｎ＿４Ｎｉ＿２Ｃ＿５固体在电磁方面各向异性。
Quantum chemistry study of the intermetallic compounds containing lan-thanoids transition metals Ln_4Ni_2C_5(Ln=Er,Tm,Yb,Lu)has been performed by the using dis-crete variational Xα method.The MOS of skeleton structure basically conisist of the lanthanoid-4f orhifals,which overlap each other. Their trigoal prisnms are centered by the Ni atom or C_2atom pair. The bonding orbitals of between Yb and Ni or C are formed from the 5d, 6s and 6porbitals of Yb,with net results of chemical bonding are that lanthdanide atoms offer offer charges and Ni and C atoms are acceptor.The rare-eearth atoms also form a vacant octahedral chain Strucrure. Because these two- types structures,solid Ln_4Ni_2C_5 finds expression antisotropy in electromag-netio-conductivity.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
1995年第3期391-394,共4页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金和国家重点实验室基金
关键词
金属间化合物
化学键
量子化学
稀土族
Intermetallic compound,Late-rare-earth element interstitial atom ,Chemical bond,Quantum chemistry
