Theoretical study of chemisorption of acetylene on the Cu(100) surface

Abstract

The chemisorption of acetylene on the Cu(100) surface has been studied by molecular orbital calculations of the extended Hückel type. Separating the adsorbate–surface interaction into different components, it was found that the overlaps of the π orbitals of acetylene with the s and p_z orbitals of copper at the surface are the main sources of this interaction. Electron transfer from metal to adsorbate leads to significant weakening of the C—C bond. However, it is the covalent interaction which accounts for most of the adsorbate–surface stabilization.