Investigation of the bonding of SiHn and CHn (n = 1,…,3) on Cu(1 1 1) using DFT

The interaction of SiHn and CHn (n = 1,…,3) fragments with the three-fold sites of Cu(1 1 1) has been investigated using LCAO-DFT. The binding site preference for the HCP site (SiHn) has been shown to be due to the removal of unoccupied Si 3p–Cu 4s anti-bonding states by the second layer Cu ion cores. A similar but less pronounced effect is shown between the C 2p–Cu 4s interaction for CHn fragments bound in the FCC site.