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Chinese Science Bulletin

, Volume 50, Issue 11, pp 1079–1082 | Cite as

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

  • Changzeng Fan
  • Liling Sun
  • Jun Zhang
  • Yuanzhi Jia
  • Lianyong Zhang
  • Zunjie Wei
  • Mingzhen Ma
  • Riping Liu
  • Songyan Zeng
  • Wenkui Wang
Articles
  • 16 Downloads

Abstract

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.

Keywords

PtN valence electronic structure cohesive energy 

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Copyright information

© Science in China Press 2005

Authors and Affiliations

  • 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. 1.Department of Material Science and EngineeringHarbin Institute of TechnologyHarbinChina
  2. 2.Key Laboratory of Extreme Condition PhysicsInstitute of Physics, Chinese Academy of SciencesBeijingChina
  3. 3.Key Laboratory of Metastable Materials Science & TechnologyYanshan UniversityQinhuangdaoChina

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