本文采用第一性原理和周期平板模型相结合的方法,对甲氧基在 Ir(111)表面 top,bridge,fcc 和hcp位的吸附模型进行了构型优化、能量......

Adsorption of CH3O at four sites (top, bridge, hcp, fcc) on Au(111) surface has been investigated by density functional ......