贵金属铑和铱的电子结构和物理性质

Electronic Structures and Physical Properties of Rhodium and Iridium

应用纯金属单原子 (OA )理论确定了面心立方 (fcc )结构贵金属Rh和Ir的电子结构分别为 [Kr]( 4dn) 1 90 0 0 ( 4dc) 6 740 0 ( 5sc) 0 0 0 0 0 ( 5sf) 0 360 0 和 [Xe ]( 5dn) 0 71 0 0 ( 5dc) 7 2 90 0( 6sc) 0 2 70 0 ( 6sf) 0 730 0 ,并计算了它们的势能曲线、晶格常数、结合能、弹性和膨胀系数随温度的变化。另外对其体心立方 (bcc) ,密排六方 (hcp )结构初态特征晶体和初态液体的电子结构进行了研究。从而提供了不同晶体结构Rh和Ir的结构参数和性能参数 。

The electronic structures of rhodium and iridium with fcc structure determined by single atom theory(OA)of pure metal are4d n) 1 900 (4d c) 6 7400 (5s c) 0 0000 (5s f) 0 3600 and Xe( 5d n) 0 7100 (5d c) 7 2900 (6s c) 0 2700 (6s f) 0 7300 ,respectively.Their potential and bond energies,lattic constants,elasticities and coefficients of expansion were calculated.The electronic structures of the initial characteristic crystal and liquid of rhodium and iridium with bcc and hcp structures were studied also.The parameters of rhodium and iridium with different crystal structures were provided.