金属锌的电子结构及物理性质

来源期刊：中南大学学报(自然科学版)1997年第1期

论文作者：吕维洁 谢佑卿 张迎九 张晓东

文章页码：63 - 66

关键词：锌;电子结构;物理性质;晶格常数;结合能

Key words：Zn;electronic structure;physical properties;lattic constant;cohesive energy

摘    要：用新发展的金属价键理论，系统分析了金属Zn的电子结构和性质.用单原子状态自洽法确定金属Zn的电子结构为[Ar](3dn)^6.2279(3dc)^3.7721(4Sc)^0.0528(4Sf)^1.9472，计算了晶格常数、结合能及势能曲线、各种弹性模量和线膨胀系数随温度的变化.计算结果与实验值符合较好.

Abstract: Using the newly developed valence bond theory of metals, the electronic structure and properties of Zn metal have been analysed systematically. We have determined its electronic structure to be (3dn) ^6.2279 (3dc) ^3.7721 (4Sc) ^0.0528 (4Sf) ^1.9472 by self consistency method. According to this electronic structure, lattic constant, cohesive energy, potential curve, bulk modulus and temperature dependence of linear thermal expansion coefficients have been calculated. The theoretical values of these properties are all in good agreement with the experimental ones.