%0 Journal Article
%T First-Principle Investigation of O2 Adsorption on the NiTi Alloy (110) Surface<br>First-Principle Investigation of O_2 Adsorption on the NiTi Alloy (110) Surface
%A Yingjie HUA
%A Xin LIU
%A Changgong MENG
%A Dazhi YANG
%A <br>Yingjie HUA
%A Xin LIU Changgong MENG and Dazhi YANG
%J 材料科学技术学报
%D 2004
%I 
%X The discrete-variational method within the framework of density functional theory was used to investigate the process of O2 adsorption occurring on the surface of NiTi alloy. The calculated results showed that O2 exhibits the adsorption state of Oδ-2 (0.36＜δ＜0.70). O2 only interact with one nearest surface Ti atom, and the Ti atom only adsorbs one oxygen atom of the O2 molecule. Other cluster atoms would not be influenced in the adsorption process. The density of state analysis showed that the interaction between Ti and O atom is mainly contributed to 2p (O) and 4s (Ti) orbitals.
%K NiTi
%K Adsorption
%K First-principle method<br>DV-Xα
%K cluster
%K method
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=324DC3CAB22330DB19158AE0A9B7BFA5&aid=F196E0271F984F5B&yid=D0E58B75BFD8E51C&vid=A04140E723CB732E&iid=0B39A22176CE99FB&sid=B1F98368A47B8888&eid=D46BA3D3D4B3C585&journal_id=1005-0302&journal_name=材料科学技术学报&referenced_num=0&reference_num=25