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

► The HCP binding site of SiHn/Cu(1 1 1) is due to the removal of unoccupied Si 3p-Cu 4s anti-bonding states by second layer Cu. ► A similar interaction is shown to drive CHn fragments to the experimentally-preferred three-fold sites. ► A simplistic approach to identifying site preference/reactive center is presented based on the COOP and PDOS of the system.