Growth of rare gases on coronene

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Theoretical Chemistry Accounts

سال: 2021

ISSN: ['1432-2234', '1432-881X']

DOI: https://doi.org/10.1007/s00214-021-02782-5