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Structure and Stability of (NG)nCN3Be3+ Clusters and Comparison with (NG)BeY0/+

Authors

  • Sudip Pan,

    1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, 721302 (India)
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  • Said Jalife,

    1. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida km 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc. (México)
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  • R. Mahesh Kumar,

    1. Chemical Laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Chennai 600 020 (India)
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  • Dr. Venkatesan Subramanian,

    Corresponding author
    1. Chemical Laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Chennai 600 020 (India)
    • Chemical Laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Chennai 600 020 (India)
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  • Prof. Gabriel Merino,

    Corresponding author
    1. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida km 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc. (México)
    • Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida km 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc. (México)
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  • Prof. Pratim K. Chattaraj

    Corresponding author
    1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, 721302 (India)
    • Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, 721302 (India)
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  • NG=noble gas; Y=O, S, Se, Te

Abstract

The noble gas binding ability of CN3Be3+ clusters was assessed both by ab intio and density functional studies. The global minimum structure of the CN3Be3+ cluster binds with four noble-gas (NG) atoms, in which the Be atoms are acting as active centers. The electron transfer from the noble gas to the Be atom plays a key role in binding. The dissociation energy of the Be[BOND]NG bond gradually increases from He to Rn, maintaining the periodic trend. The HOMO–LUMO gap, an indicator for stability, gives additional insight into these NG-bound clusters. The temperature at which the NG-binding process is thermodynamically feasible was identified. In addition, we investigated the stability of two new neutral NG compounds, (NG)BeSe and (NG)BeTe, and found them to be suitable candidates to be detected experimentally such as (NG)BeO and (NG)BeS. The dissociation energies of the Be[BOND]NG bond in monocationic analogues of (NG)BeY (Y=O, S, Se, Te) were found to be larger than in the corresponding neutral counter-parts. Finally, the higher the positive charge on the Be atoms, the higher the dissociation energy for the Be[BOND]NG bond becomes.

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