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Growth of rare gases on coronene

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Abstract

We study the growth of rare gases (Rg) Ne, Ar and Kr on coronene (Cor) molecules, Cor-(Rg)\(_N\). The study is taken up to sizes N=60, and we show the global energy minima for those clusters. Improved Lennard-Jones and atom-bond potentials are used to represent the Rg-Rg and Rg-Cor interactions, respectively. The Basin-Hopping (BH) global optimization technique is employed to locate the putative global energy minimum structures. Results are presented for Cor-(Ne), Cor-(Ar) and Cor-(Kr) systems. Both classical Cor-(Ar)\(_N\) and Cor-(Kr)\(_N\) clusters present the same “magic numbers” for N=3, 6, 10, 14, 19 and 38. This last number marks the first layer of solvation. For Cor-(Ne)\(_N\) clusters, we consider quantum effects adding the zero-point energy (ZPE) into the classical potential energy minima (BH-ZPE). This semiclassical approximation is compared with quantum diffusion Monte Carlo (DMC) calculations up to N=20, obtaining a good agreement and showing that this approximation works reasonably well. In this BH-ZPE approach, high stability configurations for Cor-(Ne)\(_N\) clusters are obtained at N=6, 14, 42, 51 and 57. However, we have not found any evidence of a first solvation layer using either the semiclassical BH-ZPE or the classical BH one.

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Acknowledgements

This work has been supported by the Spanish “Ministerio de Ciencia e Innovación” with Grants PID2019-105225GB-100 (J.B, J.H-R.), FIS2017-83157-P (T.G-L.), FIS2017-84391-C2-2-P (J.C.-M, MI.H. E.G.-A). E.G-A thanks financial support from Comunidad de Madrid (Spain), under the “Garantía Juvenil” Program (PEJ-2019-AI/IND-14267). Computation time by “Centro de Supercomputación de Galicia” (CESGA) and cluster TRUENO (CSIC) is also acknowledge.

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Authors and Affiliations

  1. Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006, Madrid, Spain

    Esther García-Arroyo, Marta I. Hernández, Tomás González-Lezana & José Campos-Martínez

  2. Departamento de Física and IUdEA, Universidad de La Laguna, 38205, Tenerife, Spain

    Javier Hernández-Rojas & José Bretón

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  1. Esther García-Arroyo
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  2. Marta I. Hernández
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  3. Tomás González-Lezana
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  4. José Campos-Martínez
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  5. Javier Hernández-Rojas
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Correspondence to Javier Hernández-Rojas.

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García-Arroyo, E., Hernández, M.I., González-Lezana, T. et al. Growth of rare gases on coronene. Theor Chem Acc 140, 79 (2021). https://doi.org/10.1007/s00214-021-02782-5

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