Theoretical study of n-alkane adsorption on metal surfaces

The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the distance between the molecule and the substrate.