화학공학소재연구정보센터
Applied Surface Science, Vol.258, No.19, 7546-7551, 2012
Investigation of the bonding of SiHn and CHn (n=1, ...,3) on Cu(111) 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. (C) 2012 Elsevier B.V. All rights reserved.