论文部分内容阅读
The valence electronic structure of a newly synthesized binary noble metal nitride PtN is obtained by utilizing an empirical electronic theory. The results reveal that the valence electron configuration of the nitride is: Pt 6s 0.143, 6p 1.286, 5d 3.0; N 2s 0.5694, 2p 2.4306. Such a con- figuration is different from that used to generate pseudopo- tential for the first principle calculations, and may explain why the calculated and experimental values of the bulk modulus of PtN cannot coincide. In addition, we also calcu- late the cohesive energy of this new phase based on the va- lence electronic structure, which is ?674.75 kJ/mol.
The results reveal that the valence electron configuration of the nitride is: Pt 6s 0.143, 6p 1.286, 5d 3.0; N 2s 0.5694, 2p 2.4306. Such a con- figuration is different from that used to generate pseudopo- tential for the first principle calculations, and may explain why the calculated and experimental values of the bulk modulus of PtN can not coincide. In addition, we also calcu- late the cohesive energy of this new phase based on the va- lence electronic structure, which is? 674.75 kJ / mol.