Abstract
采用第一性原理的密度泛函理论方法计算了清洁Cu(110)表面和吸附O原子的Cu(110) c(2×1)表面的原子结构，结构弛豫和电子结构，得到了各种表面结构参数。分别计算了O原子在Cu(110)表面三个可能吸附位置吸附后的能量，并给出了能量最低的吸附位置上各层原子的弛豫特性和态密度。结果表明O吸附后的Cu(110)表面有附加列(added-row)再构的特性，O原子吸附在最表层铜原子上方，与衬底Cu原子的垂直距离为0.016nm，以氧分子为能量基准的吸附能为－1.94eV；同时由于Cu 3d-O 2p态的杂化作用使得低于费米能级5.5~6.0 eV的范围内出现了局域的表面态。计算得到清洁的和氧吸附的Cu(110)表面的功函数分别为4.51eV和4.68eV。电子态密度的结果表明：在Cu(110) c(2×1)表面O吸附的结构下，吸附O原子和金属衬底之间的结合主要是由于最表层Cu原子3d态和O原子2p态的相互作用。
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