%0 Journal Article
%T Valence electronic structure and cohesive property of a binary noble metal nitride
%A Changzeng Fan
%A Liling Sun
%A Jun Zhang
%A Yuanzhi Jia
%A Lianyong Zhang
%A Zunjie Wei
%A Mingzhen Ma
%A Riping Liu
%A Songyan Zeng
%A Wenkui Wang
%A <br>FANChangzeng
%A SUNLiling
%A ZHANGJun
%A JIAYuanzhi
%A ZHANGLianyong
%A WEIZunjie
%A MAMingzhen
%A LIURiping
%A ZENGSongyan
%A WANGWenkui
%J 科学通报(英文版)
%D 2005
%I 
%X 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.
%K PtN
%K valence electronic structure
%K cohesive energy<br>PtN
%K 二元金属氮化物
%K 价电子结构
%K 能量联合
%K 经验电子理论
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=9029EEA628291DAA2E95A31C33D1E2BA&yid=2DD7160C83D0ACED&vid=771152D1ADC1C0EB&iid=708DD6B15D2464E8&sid=E062BF8B95A95FD2&eid=FA63B973BAB5E93D&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=1&reference_num=17