摘要
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 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 configuration is different from that used to generate pseudopotential 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 calculate the cohesive energy of this new phase based on the valence electronic structure, which is -674.75 kJ/mol.
基金
the National Natural Science Foundation of China (Grant Nos.50325103&10299041).
