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MINDO/SR calculations of nickel surface properties as a function of hydrogen coverage

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Abstract

The MINDO/SR method is used to study surface properties such as the work function, heat of adsorption and magnetic moment as a function of hydrogen coverage. A good correlation between theory and experiment is found. Furthermore, a qualitative analysis of surface geometry changes due to hydrogen chemisorption is presented.

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Authors and Affiliations

  1. Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, I.V.I.C, Apartado 21827, 1020-A, Caracas, Venezuela

    Fernando Ruette

  2. Department of Chemistry, University of Arkansas, 72701, Fayetteville, AR, USA

    George Blyholder

Authors
  1. Fernando Ruette
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  2. George Blyholder
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Ruette, F., Blyholder, G. MINDO/SR calculations of nickel surface properties as a function of hydrogen coverage. Theoret. Chim. Acta 74, 137–150 (1988). https://doi.org/10.1007/BF00528323

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  • DOI: https://doi.org/10.1007/BF00528323

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