Energetics of CO on stepped and kinked Cu surfaces: A comparative theoretical study

    Authors

    F. Mehmood; A. Kara; T. S. Rahman;K. P. Bohnen

    Comments

    Authors: contact us about adding a copy of your work at STARS@ucf.edu

    Abbreviated Journal Title

    Phys. Rev. B

    Keywords

    GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; WAVE; BASIS-SET; CARBON-MONOXIDE; METAL-SURFACES; VIBRATIONAL PROPERTIES; ATOM; SCATTERING; ADSORPTION; CU(100); MOLECULES; Physics, Condensed Matter

    Abstract

    Our ab initio calculations of CO adsorption on several low and high Miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 9 to 6, in qualitative agreement with experimental observations. On each surface the adsorption energy is also found to decrease with increase in coverage, although the decrement is not uniform. Calculated vibrational properties show an increase in the frequency of the metal-C mode with decrease in coordination, but no such effect is found for the frequency of the CO stretch mode. Examination of the surface electronic structure shows CO adsorption to have a strong effect on the local density of state of the substrate atoms. We also report calculated energetics of CO diffusion on Cu(111) and Cu(211).

    Journal Title

    Physical Review B

    Volume

    74

    Issue/Number

    15

    Publication Date

    1-1-2006

    Document Type

    Article

    Language

    English

    First Page

    9

    WOS Identifier

    WOS:000241723600149

    ISSN

    1098-0121

    Share

    COinS