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用理论计算的方法研究了不同覆盖度的乙烯在Ni(110 )表面吸附的位置 .乙烯的吸附几何结构在团簇计算中进行了局部优化 .在低覆盖度下 ,单个乙烯分子占据了短桥位和顶位之间的中间位置 .乙烯分子的C—C轴大致沿衬底的Ni原子链排列 (即沿 <110 >晶向 ) ,C—C轴与衬底Ni(110 )表面有 10°的倾斜角 .乙烯分子的C—C键的键长为 0 15 1nm .在高覆盖度下 (0 5ML) ,乙烯在Ni (110 )上形成了有序的c(2× 4 )相 ,在一个表面元胞内的两个乙烯分子的吸附位置类似于低覆盖度时的结果 ,但乙烯分子的C—C键键长分别为 0 14 2和 0 14 3nm .
The adsorption of ethylene on Ni (110) surface with different coverage was studied theoretically. The adsorption geometry of ethylene was optimized locally in the cluster calculation. At low coverage, a single ethylene molecule occupied the short bridge (C) axis of the ethylene molecule is approximately aligned along the Ni atomic chain of the substrate (ie, along the <110> crystal orientation), and the C-C axis has a distance of 10 from the surface of the substrate Ni °. The bond length of the C-C bond of the ethylene molecule was 0 15 1 nm. At high coverage (0 5 ML), ethylene formed an ordered c (2 × 4) phase on Ni (110) The adsorption sites for two ethylene molecules in one surface cell are similar to those for low coverage, but the C-C bond lengths of ethylene molecules are 0 14 2 and 0 14 3 nm, respectively.