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Semiempirical study of electronic and bonding properties of iron silicide clusters

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Summary

Molecular orbital calculations of iron, silicon, and iron silicide clusters have been carried out using the UHF-MINDO/SR method. The nature of the bonding in these compounds has been investigated by analyzing the importance of bonding indexes and diatomic components of the total energy. It has been found that in iron silicide the strongest bond is formed between Fe-Si and that it arises mainly as the result ofsp-sp type orbital interactions. Althoughd orbitals show very little overlap withs-p orbitals, they do contribute significantly to bonding through electrostatic type diatomic interactions. By means of a detailed analysis ofsp, andd orbitals and total density of states (DOS) of Fe7Si7, Si7Fe7, Fe15, and Si17 clusters, the present calculations have permitted us to explain the origin of the iron silicide UPS experimental peaks.

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Authors and Affiliations

  1. Departamento de Química, Universidad del Zulia, Maracaibo, Venezuela

    Leonardo J. Rodríguez

  2. Laboratorio de Físico Química Teórica, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apdo. 21827, 1020-A, Caracas, Venezuela

    Fernando Ruette & Eduardo V. Ludeña

  3. Departmento de Física, Universidad Central de Venezuela, Apdo. 2120, Caracas, Venezuela

    Germán R. Castro

  4. Departamento de Química, Universidad Simón Bolívar, Apdo. 89000, 1080-A, Caracas, Venezuela

    Antonio J. Hernández

Authors
  1. Leonardo J. Rodríguez
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  2. Fernando Ruette
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  3. Germán R. Castro
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  4. Eduardo V. Ludeña
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  5. Antonio J. Hernández
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Rodríguez, L.J., Ruette, F., Castro, G.R. et al. Semiempirical study of electronic and bonding properties of iron silicide clusters. Theoret. Chim. Acta 77, 39–56 (1990). https://doi.org/10.1007/BF01114651

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  • DOI: https://doi.org/10.1007/BF01114651

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