Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters

Authors

  • Sudip Pan,

    1. Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur 721302 (India)
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  • Diego Moreno,

    1. Departamento de Física Aplicada, Centro de Investigación y Estudios Avanzados, Unidad Mérida, km 6 Antigua carretera a Progreso, Apartado Postal 73, Cordemex, 97310 Mérida, Yucatán (México)
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  • Dr. José Luis Cabellos,

    1. Departamento de Física Aplicada, Centro de Investigación y Estudios Avanzados, Unidad Mérida, km 6 Antigua carretera a Progreso, Apartado Postal 73, Cordemex, 97310 Mérida, Yucatán (México)
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  • Prof. Gabriel Merino,

    Corresponding author
    1. Departamento de Física Aplicada, Centro de Investigación y Estudios Avanzados, Unidad Mérida, km 6 Antigua carretera a Progreso, Apartado Postal 73, Cordemex, 97310 Mérida, Yucatán (México)
    • Gabriel Merino, Departamento de Física Aplicada, Centro de Investigación y Estudios Avanzados, Unidad Mérida, km 6 Antigua carretera a Progreso, Apartado Postal 73, Cordemex, 97310 Mérida, Yucatán (México)

      Pratim K. Chattaraj, Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur 721302 (India)

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  • Prof. Pratim K. Chattaraj

    Corresponding author
    1. Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur 721302 (India)
    • Gabriel Merino, Departamento de Física Aplicada, Centro de Investigación y Estudios Avanzados, Unidad Mérida, km 6 Antigua carretera a Progreso, Apartado Postal 73, Cordemex, 97310 Mérida, Yucatán (México)

      Pratim K. Chattaraj, Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur 721302 (India)

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  • Ng=Noble Gas (He, Ne, Ar, Kr, Xe, Rn)

Abstract

The global minima of Be2N2, Be3N2 and BeSiN2 clusters are identified using a modified stochastic kick methodology. The structure, stability and bonding nature of these clusters bound to noble gas (Ng) atoms are studied at the MP2/def2-QZVPPD level of theory. Positive Be[BOND]Ng bond dissociation energy, which gradually increases down Group 18 from He to Rn, indicates the bound nature of Ng atoms. All of the Ng-binding processes are exothermic in nature. The Xe and Rn binding to Be2N2 and Be3N2 clusters and Ar[BOND]Rn binding to BeSiN2 are exergonic processes at room temperature; however, for the lighter Ng atoms, lower temperatures are needed. Natural population analysis, Wiberg bond index computations, electron density analysis, and energy decomposition analysis are performed to better understand the nature of Be[BOND]Ng bonds.

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