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Nature of M-Ng interaction in the MNg 2+4 (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations

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  • Molecular Physics and Chemical Physics
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Abstract

Quantum chemical calculations of the structure and stability of MNg 2+4 (M = Cu, Ag and Au; Ng = He and Ne) series at the CCSD(T) theoretical level are performed. The interaction mechanism is investigated using the natural bond orbital (NBO) and electron density analyses. The analyses of the electron density show the weak electrostatic interaction in the system.

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Authors and Affiliations

  1. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, P.R. China

    X. Li & X. Cao

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  1. X. Li
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  2. X. Cao
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Correspondence to X. Li.

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Li, X., Cao, X. Nature of M-Ng interaction in the MNg 2+4 (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations. Eur. Phys. J. D 64, 221–225 (2011). https://doi.org/10.1140/epjd/e2011-20124-2

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  • DOI: https://doi.org/10.1140/epjd/e2011-20124-2

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