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本文采用EHMO方法计算了Ni_7,Ni_6Cu,Ni_6Mn,Ni_4Mn_3,Ni_4Cu_3原子簇和H_2分子所构成的解离吸附体系,计算结果表明:杂原子(Cu,Mn)处于Ni(111)面3CN的顶位,对H_2分子在Ni表面的解离吸附起相互协同加强的作用;处于侧位,则起相消的作用;随掺杂的原子的不同而又有所不同:杂原子Cu明显强于杂原子Mn的作用,随金属对H_2分子吸附能力的增强(R_e缩小,E_a增大),电子向H_2的反键轨道上转移,使H-H间键削弱,直至解离,关于这些现象本文从其电子结构以及成键方式等方面做了解释.
In this paper, the dissociative adsorption system of Ni_7, Ni_6Cu, Ni_6Mn, Ni_4Mn_3 and Ni_4Cu_3 clusters and H_2 molecules were calculated by EHMO method. The results show that the heteroatoms (Cu and Mn) are located at the top of 3CN Ni (111) H 2 molecules on the Ni surface dissociative adsorption play a synergistic role in strengthening each other; in the lateral position, then play the role of cancellation; with the doped atoms are different: the heteroatom Cu was significantly stronger than the heteroatom Mn (R_e decreases, E_a increases), the electrons move to the antibonding orbital of H_2, weakening the HH bonds until they dissociate. On the basis of their electronic structure and The key way to explain.