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Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

Various structural possibilities for Si3C3 clusters are investigated by ab initio calculations employing basis sets of double- and triple-zeta quality augmented by d polarization functions. Correlation effects are included by a second-order Moeller Plesset perturbation treatment. For the two lowest-lying structures higher-order correlation corrections and multi-reference effects are also included. Bonding features are investigated by two different types of population analyses to obtain insight into the nature of chemical bonding. A total of 17 stationary points were investigated, 14 of which correspond to local minima and three being transition states. The energetically lowest-lying structures are: A “pyramidlike” structure with various multicenter bonds, followed by a Cs symmetric isomer closely related to the ground state Si6 structure. Planar structures, favoured in small carbon clusters, lie higher in energy and are transition states. The lowest-lying triplet system is found to be the linear nonsymmetric Si-C-C-C-Si-Si structure, which is calculated to lie about 38 kcal/mole above the singlet ground state. A building-up principle based on bonding criteria is suggested for the occurence of the various structural possibilities.

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Authors and Affiliations

  1. Institut für Physikalische und Theoretische, Chemie, Universität Bonn, Wegelerstrasse 12, D-53115, Bonn, Germany

    Max Mühlhäuser, Bernd Engels & Sigrid D. Peyerimhoff

  2. Department of Physics, University of Patras, GR-26110, Patra, Greece

    Georgios Froudakis & Aristides Zdetsis

  3. Department of Physics, University of Iraklion, GR-71409, Iraklio, Crete, Greece

    Nikos Flytzanis

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  1. Max Mühlhäuser
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  2. Georgios Froudakis
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  3. Aristides Zdetsis
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  4. Bernd Engels
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  5. Nikos Flytzanis
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  6. Sigrid D. Peyerimhoff
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Mühlhäuser, M., Froudakis, G., Zdetsis, A. et al. Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features. Z Phys D - Atoms, Molecules and Clusters 32, 113–123 (1994). https://doi.org/10.1007/BF01425931

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  • DOI: https://doi.org/10.1007/BF01425931

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