Valence electronic structure and cohesive property of a binary noble metal nitride

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.

作 者： FAN Changzeng SUN Liling ZHANG Jun JIA Yuanzhi Zhang lianyong WEI Zunjie Ma Mingzhen LIU Riping Zeng Songyan WANG Wenkui   作者單位： FAN Changzeng(Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;Key Laboratory of Extreme Condition Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China)

SUN Liling,ZHANG Jun(Key Laboratory of Extreme Condition Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China)

JIA Yuanzhi,Zhang lianyong,WEI Zunjie,Zeng Songyan(Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001, China)

Ma Mingzhen,LIU Riping(Key Laboratory of Metastable Materials Science & Technology, Yanshan University, Qinhuangdao 066004, China)

WANG Wenkui(Key Laboratory of Extreme Condition Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China;Key Laboratory of Metastable Materials Science & Technology, Yanshan University, Qinhuangdao 066004, China) 

刊 名： 科學(xué)通報(bào)（英文版）  SCI 英文刊名： CHINESE SCIENCE BULLETIN  年，卷(期)： 2005 50(11)  分類(lèi)號(hào)： O6  關(guān)鍵詞： PtN   valence electronic structure   cohesive energy  

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