摘要
将晶体的三维结构分解成二维结构以研究ＬａＮｉ_５及ＬａＮｉ_５Ｄ_６中异向晶面的电子结构。对ＳＣＣ－ＤＶ－Ｘ_ａ计算结果所获信息的比较分析，主要集中于异向晶面电子结构及能量变化的差异上。研究发现，在某些晶面如（１１０）和（ ）方向，Ｌａ_（５ｄ）电子的活动性值得注意。同时，ＬａＮｉ_５氘化过程中某些物理性质的各向异性与异向晶面中电子结构表现出的差异，存在一定程度的相关性。
Three-dimensional structure of crystal model is resolved into two-dimensional structure to investigate the electronic structure and properties of anisotropic lattice planes in LaNi_5 and LaNi_5D_6. The information concerning the differences of the electronic structure and the energy change in anisotropic lattice planes are obtained from a comparison and analysis of the calculation results by using the SCC-DV-Xa(Self-Consistent-Charge-Discrete-Variation-Xa) method. The activity of La_(5d) electrons in some lattice plane direction such as the(110)and(110)is noteworthy. It is remarkable that there are certain relationship between some anisotropic physical properties and some anisotropic electronic structure of LaNi_5 and its deuterides.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1994年第3期406-410,共5页
Chemical Journal of Chinese Universities
基金
贵州省教育委员会自然科学基金
关键词
二元金属
氧化物
晶面
电子结构
Binary metal-deuterate, Anisotropic lattice plane, Electronic structure
