Valence electronic structure and cohesive property of a binary noble metal nitride
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- 作者：Changzeng Fan (1) (2)
Liling Sun (2)
Jun Zhang (1)
Yuanzhi Jia (1)
Lianyong Zhang (1)
Zunjie Wei (1)
Mingzhen Ma (3)
Riping Liu (3)
Songyan Zeng (1)
Wenkui Wang (2) (3) - 关键词：PtN ; valence electronic structure ; cohesive energy
- 刊名：Chinese Science Bulletin
- 出版年：2005
- 出版时间：June 2005
- 年：2005
- 卷：50
- 期：11
- 页码：1079-1082
- 全文大小：558KB
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17. www.webelements.com - 作者单位：Changzeng Fan (1) (2)
Liling Sun (2)
Jun Zhang (1)
Yuanzhi Jia (1)
Lianyong Zhang (1)
Zunjie Wei (1)
Mingzhen Ma (3)
Riping Liu (3)
Songyan Zeng (1)
Wenkui Wang (2) (3)
1. Department of Material Science and Engineering, Harbin Institute of Technology, 150001, Harbin, China
2. Key Laboratory of Extreme Condition Physics, Institute of Physics, Chinese Academy of Sciences, 100080, Beijing, China
3. Key Laboratory of Metastable Materials Science & Technology, Yanshan University, 066004, Qinhuangdao, China - ISSN：1861-9541
文摘
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 ?74.75 kJ/mol.