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Extended Hückel calculations on the chemisorption of acetylene on tungsten

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Abstract

The chemisorption of acetylene on various faces of bcc tungsten, modelled by clusters of various sizes, has been studied by the Extended Hückel method. Relative binding energies on the various sites have been obtained, and the bonding modes of acetylene are discussed, also in comparison with experiment. It is concluded that, whenever possible, acetylene is di-σ bonded to the surface, and sp 2hybridization is considered likely in all cases.

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Authors and Affiliations

  1. Istituto di Chimica Fisica e Centro CNR, Università di Milano, Via Golgi, 19, I-20133, Milano, Italy

    A. Gavezzotti, E. Ortoleva & M. Simonetta

Authors
  1. A. Gavezzotti
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  2. E. Ortoleva
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  3. M. Simonetta
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This paper is dedicated to Professor Hermann Hartmann on the occasion of his 65th birthday.

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Gavezzotti, A., Ortoleva, E. & Simonetta, M. Extended Hückel calculations on the chemisorption of acetylene on tungsten. Theoret. Chim. Acta 52, 209–218 (1979). https://doi.org/10.1007/BF00547679

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  • DOI: https://doi.org/10.1007/BF00547679

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