金属Pt的电子结构和物理性质

Electronic Structure and Physical Properties of Pt Metal

依据纯金属单原子理论(OA)确定了面心立方结构(fcc)金属 Pt 的电子结构为[Xe](5d_n)^(6.48)(5d_c)^(2.02)-(6s_c)^(1.48)(6s_f)^(0.02),由这种电子结构计算的晶格常数、结合能等与实验值很符合,并与第一原理方法计算的结果较符合,在此基础上初步解释了金属 Pt 的电子结构与其催化性能的关系,通过计算得到了 fcc 金属 Pt 的势能曲线、热膨胀系数、晶格常数、比热、焓和 Gibbs 能随温度变化的曲线。

By using the one-atom theory（OA）, the electronic structure of pure Pt metal with fcc structure is determined as following： [Xe] （5dn）^6.48 （5dc）^2.02 （6Sc）^1.48 （6Sf）^0.02. According to its electronic structure, the computation of lattice constants and cohesive energy are in excellent agreement with experimental value. Its electronic structure is in well agreement with the results of first principles. The relationship between the electronic structure and catalytic performance is explained qualitatively. The potential curve, linear thermal expansion coefficient, lattice constants, specific heat, enthalpy and Gibbs energy as a function of temperature of fcc-Pt are calculated quantitatively.