2001/11/08 by Sergey Stolbov, Abdelkader Kara, Talat S. Rahman
Chemical Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.66.245405
14 pages, 7 figures, 1 table
arxiv created 2001/11/08 · openalex publication_date 2002/12/05 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/04
The locally self-consistent real-space multiple-scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2\ifmmode×\else\texttimes\fi2) O overlayer on Cu(001), for a set of values of d_O\ensuremath-Cu1, the height of O above the fourfold hollow sites, as proposed from experiment. The O-Cu bond is found to have a mixed ionic-covalent character in all cases. However, the electron charge transfer from the metal surface to O depends strongly on d_O\ensuremath-Cu1 and is traced to the strength of the long-range Coulomb interaction. A competition between the hybridization of Cu\ensuremath-dxz states with O\ensuremath-px/py states and that of Cu\ensuremath-d_x2\ensuremath-y2 states with O\ensuremath-pz states, is shown to control the modification of the electronic structure as O atoms approach the Cu(001) surface. Further, the O valence electronic charge density is found to be anisotropic and nonmonotonically dependent on d_O\ensuremath-Cu1. We compare the electronic structure of the c(2\ifmmode×\else\texttimes\fi2) O overlayer on Cu(001) and Ni(001), to draw conclusions about their relative stability.