金属Ag的电子结构和性质

来源期刊：中南大学学报(自然科学版)1992年第4期

论文作者：谢佑卿 张晓东 赵礼颖

文章页码：418 - 424

关键词：银; 电子结构; 晶格常数; 结合能; 体弹性模量

Key words：Ag; elctronic structure; lattice constant; cohesive energy; bulk modulus

摘    要：应用新发展的金属价键理论对金属Ag的电子结构和性质进行了系统研究.我们采用单原子状态自治法确定金属Ag的电子结构为[Kr](4d_n)^5.33(3d_c)^4.53(5S_f)^1.14.依据这种电子结构计算了晶格常数、结合能、势能曲线、体弹性模量和线热膨胀系数随温度的变化,理论值与实验值均符合较好.本文列举了金属Cu和Au的原子状态参数,键参数和主要物理性质,金属Cu的电子结构为[Ar](3d_n)^4.89(3d_c)^4.77(4S_f)^1.34,金属Au的电子结构为[X_c](5d_n)^4.65 (5d_c)^4.71(6S_c)^0.62(6S_f)^1.02.

Abstract: Using the new developed valence bond theory of metals, the electronic structure and propertiesof Ag metal have been analysed systematically. We have determined its electronic structure to be [K_r](4 d_n)^8.33(4 dc)^4.53(5S_f)^1.14by self-consistency method. According to this electronic structure, latticeconstant, cohesive energy, potential curve, bulk modulus and temperature dependence of linear thermalexpansion coefficient have been calculated. The theoretical values of these properties are all in goodagreement with experimental ones, This electronic structure has been verified by linear rigorous cellularmethod of band theory.