C5Li7+ and O2Li5+ as Noble-Gas-Trapping Agents

Authors

  • Sudip Pan,

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

    1. Departamento de Química, División de Ciencias Naturales y Exactas, Universidad de Guanajuato, Col. Noria Alta s/n C.P. 36050, Guanajuato, Gto. (México)
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  • Jonathan Romero,

    1. Departamento de Química, Universidad Nacional de Colombia sede Bogotá (Colombia)
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  • Prof. Andres Reyes,

    1. Departamento de Química, Universidad Nacional de Colombia sede Bogotá (Colombia)
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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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  • 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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Abstract

The noble-gas-trapping ability of the star-shaped C5Li7+ cluster and O2Li5+ super-alkali cluster is studied by using ab initio and density functional theory (DFT) at the MP2 and M05-2X levels with 6-311+G(d,p) and 6-311+G(d) basis sets. These clusters are shown to be effective noble-gas-trapping agents. The stability of noble-gas-loaded clusters is analyzed in terms of dissociation energies, reaction enthalpies, and conceptual DFT-based reactivity descriptors. The presence of an external electric field improves the dissociation energy.

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