摘要
应用计算机编程构造出了存在和不存在表面偏析的无序二元合金NixCu1-x(x=0.4)(100)表面的原子集团模型,然后按覆盖度θ=0.5,构造出了O和CO吸附后的原子集团模型,应用Recursion方法计算了O和CO在NixCu1-x无序二元合金(100)表面吸附的总结构能及Ni、Cu原子在表面的环境敏感镶嵌能.由此得出:1)O吸附在NixCu1-x(x=0.4)(100)表面比CO吸附在该表面更稳定;2)O和CO的吸附抑制了Cu在表面富集,且这种作用主要表现在表面一层.
The atomic structural models of the （100） surface of the NixCu1-x disordered binary alloy were set up when surface segregation is considered and not considered by computer programming. Then the models of the chemisorption of O and CO on the surface were set up with the coverage θ = 0.5. The electronic structure of O and CO chemisorpt on the （100） surface of the NixCu1-x disordered binary alloy were calculated （considering and not considering the segregation）. The calculated results show that （1） the chemisorption of O adsorbed on the （100） surface of the NixCu1-x alloy is more stable than CO and, （2） the chemisorption of O and CO on the surface restrict the surface segregation of Cu and this kind of influence is obvious at the skin layer.
出处
《沈阳师范大学学报（自然科学版）》
CAS
2005年第4期354-357,共4页
Journal of Shenyang Normal University:Natural Science Edition
基金
教育部科学研究重点资助项目(99026)
