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);分析了贵金属Cu,Ag和Au的共同特点和彼此间的差异;并以简明的方式说明价键理论和能带理论的要点,对比了两种理论所得金属Cu,Ag和Au的准电子占有数(QEO),它们彼此非常相近,这充分显示了价键理论与能带理论彼此是可以沟通的。
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. ^(14)by 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.
关键词
银
电子结构
晶格常数
结合能
金属
Ag
elctronic structure
lattice constant
cohesive energy
bulk modulus
