中文摘要：

利用第一性原理研究了覆盖度分别为1．00，0．50和0．25ML时CO分子单层膜在Cu（100）表面的吸附系统．计算表明CO分子对不稳定．获得了CO分子单层膜在虚拟Cu（100）表面的原子结构，以及CO分子单层膜在Cu（100）表面吸附系统的原子结构．当CO分子单层膜在Cu（100）表面的三个吸附位吸附，覆盖度为1．00ML时，顶位和桥位都稳定，而空心位不稳定；覆盖度为O．50和0．25ML时，三个吸附位都稳定．比较吸附前后CO分子单层膜的原子结构．可知CO分子和Cu（100）表面的相互作用强于CO分子单层膜之间的相互作用．

英文摘要：

The first-principles technique is employed to determine the adsorption system of the CO monolayer on Cu（100） surface under the coverages of 1.00 ML, 0.50 ML and 0.25 ML. The calculation shows that the CO dimer is not stable enough. The atomic structures of CO monolayer on virtual Cu（100） surface and in the adsorption system on Cu（100） surface are proposed. In the CO/Cu（100） adsorption system, under the coverage of 1.00 ML the top and bridge sites are both stable, but the hollow site is not stable enough; under the coverages of 0.50 and 0.25 NIL three adsorption sites are all stable. A comparison of the structure of the CO monolayer between before and after adsorption on Cu（100） surfrace shows that the interaction between the CO molecule and Cu（100） is clearly stronger than that between the CO monolayers.