【摘 要】
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The valence electronic structure of a newly synthesized binary noble metal nitride PtN is obtained by utilizing an empirical electronic theory. The results reve
【机 构】
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Department of Material Science and Engineering,Key Laboratory of Extreme Condition Physics,Key Labor
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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.
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