CO在hcp(0001)和fcc(111)面上吸附的间接相互作用

Indirect Interaction Between CO on Hep(0001)and fcc(111)Surfaces

本文采用格林函数方法,用单电子理论在紧束缚近似下研究了一氧化碳在过渡金属六角密排(0001)面和面心立方(111)面上吸附的间接相互作用。计算中采用复能积分方法避免了由于存在分裂态与共振态给计算带来的困难。计算得到一氧化碳在hcp(0001)面及fcc(111)面上的吸附结构。

The indirect interaction between ad-moleculcs of CO on hcp(0001)and fcc(111)sur-faces is investigated by using Green's function and one electron theory.The tight-binding approximationis employed to model the semi-infinite matel substrates.The technique of complex energy integration isused for avoiding the difficulty due to resonance and spilit off states.The structures of CO monolayeradsorbed on hep(0001)and fcc(111)surfaces are obtained by the relation between the indirect interactionenergies and the relative positions of the ad-molecules.