%0 Journal Article
%T First principle study of O2 adsorption on NiTi alloy (100) surface<br>O2在NiTi合金(100)表面吸附的理论研究
%A LIU Xin
%A MENG Changgong
%A LIU Changhou
%A <br>刘新
%A 孟长功
%A 刘长厚
%J 金属学报
%D 2006
%I 
%X First principle pseudopotential plane wave calculations based on density functional theory and the generalized gradient approximation (GGA) have been used to study the electronic structure of NiTi (100) surface, adsorption and decomposition of O2 on the NiTi alloy (100) surface. The results show that Ti-terminated surface is more reactive than Ni-terminated surface. O2 is activated and will decompose after adsorption. Among several possible adsorption configurations considered, the most stable one corresponds to bridge configuration and the top configuration is unstable. Analysis of the structure and density of state (DOS) shows the interaction of oxygen atom and surface results mainly from the total contribution of valance orbital of oxygen atom and hybridized surface orbital of NiTi alloy.
%K NiTi shape memory alloy
%K surface adsorption
%K oxygen molecule
%K oxygen atom<br>NiTi形状记忆合金
%K 表面吸附
%K 氧分子
%K 氧原子
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=B061E1135F1CBDEE96CD96C109FEAD65&aid=BFE1A287E7A64193&yid=37904DC365DD7266&vid=ECE8E54D6034F642&iid=E158A972A605785F&sid=65C08888CCE4801E&eid=F10601728A1E9BEA&journal_id=0412-1961&journal_name=金属学报&referenced_num=0&reference_num=23