采用密度泛函方法应用赝势基组对NiTi合金(100)表面的电子结构以及氧分子(O2)的吸附和解离过程进行了系统研究.结果表明,Ti原子裸露表面比Ni原子裸露表面反应活性高,O2吸附为活化解离吸附,顶位吸附结构最不稳定,易向桥位或洞位吸附转化,桥位吸附对应的吸附结构最为稳定.态密度分析和结构分析表明,氧原子与表面的相互作用主要是由氧原子价轨道和NiTi合金杂化表面轨道贡献.
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