Theoretical aspects of studies of high coverage oxidation of the Cu(100) surface using low energy positrons

ORAL

Abstract

The study of adsorption of oxygen on transition metal surface is important for the understanding of oxidation, heterogeneous catalysis, and metal corrosion. The structures formed on transition metal surfaces vary from simple adlayers of chemisorbed oxygen to oxygen diffusion into the sub-surface region and the formation of oxides. In this work we present the results of an ab-initio investigation of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. Calculations are performed for various high coverage missing row structures ranging between 0.50 and 1.50 ML oxygen coverage. Calculations are also performed for the on-surface adsorption of oxygen on the unreconstructed Cu(001) surface for coverages up to one monolayer to use for comparison. The geometry of the surfaces with adsorbed oxygen is fully optimized. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy.

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Authors

  • N.G. Fazleev

    Department of Physics, University of Texas at Arlington

  • Andrey Chabanov

    West Texas A\&M University, Rhodes College, Texas Woman's University, University of Texas at San Antonio, Texas A\&M University, Department of Physics, University of Texas at Arlington, Texas State University, Pajarito Scientific Corporation, Idaho National Laboratory, Duke University, UNC, Department of Chemistry, UTSA, Department of Physics and Astronomy, UTSA, The University of Texas at San Antonio, Harvar-Smithsonian Center for Astrophysics, University of New Mexico, Maria Mitchel Observatory, NRAO, University of Alabama, Trinity University, Department of Physics and Astronomy, University of Texas at San Antonio, San Antonio, Texas 78249, V. Alecsandri College, Bacau, Romania, University of Texas at Dallas, Argonne National Laboratory, Western Michigan University, Institute of Physics, UNAM, Mexico, University of North Texas - Chemistry, University of St. Thomas, SwRI San Antonio, Alan G. MacDiarmid NanoTech Institute, University of Texas at Dallas, Department of Electrical and Computer Engineering, University of Texas at Arlington, Department of Physics, University of Texas at Brownsville, SciPrint.org, The University of Texas at Austin, Georgia Tech, MIT, University of Tennessee, University of Michigan, ORNL, Texas A&M University-Commerce, University of Texas San Antonio, University of Texas at Brownsville, University of Dallas, Sternberg Astronomical Institute, SwRI, CU-Boulder, SwRI/UTSA, Southwest Research Institute, JILA, University of Colorado, Department of Physics, Texas A\&M University, Stephen F. Austin State University, Angelo State University, St. Mary's University, Physics Department, University of South Florida, CINVESTAV, Queretaro, Mexico, Department of Physics, UCSD, LANSCE, Los Alamos National Laboratory, Department of Physics and Astronomy, Texas A\&M University, Texas A\&M University: Department of Physics, Texas Christian University, Fort Worth, TX, Paschal High School, Fort Worth, TX, Tarleton State University, Stephenville, TX, Paine College, Augusta, GA, University of Houston, University of Texas at Arlington, IREAP, Department of Physics, University of Maryland, Air Force Research Laboratory, Institute for Quantum Studies and Department of Physics, Texas A\&M Universtity, College Station, Texas 77843, USA, Max-Planck Institut for Kernphysik, Saupfercheckweg 1,D-69117 Heidelberg, Germany, The National Center for Mathematics and Physics, P.O. Box 6086, KACST, Riyadh 11442, Saudi Arabia