贵金属Ir的原子状态与物理性质

Atomic states and physical properties of rare metal Ir

据纯金属单原子理论确定面心立方结构(fcc)贵金属Ir的原子状态为[Xe](5dn)4.50(5dc)2.50(6sc)1.63-(6sf)0.37,并对金属Ir的密排六方结构(hcp)和体心立方结构(bcc)初态特征晶体及初态液体的原子状态进行研究;在此基础上,解释Ir的原子状态与晶体结构的关系,计算fcc-Ir的势能曲线,体弹性模量、线热膨胀系数、晶格常数和比热容等随温度变化的曲线。研究结果表明:计算值与实验值基本吻合,计算值可用于电催化剂的优化设计。

Using the one-atom theory（OA）, the atomic states of rare metal Ir with fcc structure was determined as follows2 [Xe]（5dn）^4.50（5dc）^2.50（6sc）^1.63_（6sf）^0.37. The atomic states of metal Ir with hcp and bcc structure and primary liquid was also studied. According to its atomic states, the relationship between the atomic states and crystalline structure was explained qualitatively. The potential curve and the relationship between temperature and bulk modulus, linear thermal expansion coefficient, lattice constant and specific heat of fcc-Ir were calculated quantitatively. These calculated data are in good agreement with experimental data and it can be used for the optimum design for Ir based electrocatalyst.