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Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles

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Abstract

The study of materials in the nanoscale regime has important applications for catalytic reactions, the energy industry and medicine. We performed exploratory density functional theory calculations for molybdenum disulphide (MoS2) and calcium carbonate (CaCO3) nanoparticles (NPs), the former being developed as a hydrogenation and coke-prevention catalyst and the latter representing the catalytic support in some reservoirs. Utilizing Born–Oppenheimer Molecular Dynamics with reduced masses as a global optimization method, we found Mo8S16 and Mo16S32 NPs with lower-lying energies than those of locally optimized crystal geometries. Our results suggest that MoS2 NPs prefer a tetragonal lattice arrangement which is in agreement with previous studies of smaller MoS2 NPs. It remains to be seen how prenucleation MoS2 clusters of the hexagonal phase are formed. The CaCO3 NPs showed small energy differences between vastly different conformations. Therefore, in order to capture only their supporting effects in reservoirs, one should consider keeping a substantial part of the models fixed.

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Acknowledgements

Work supported by the National Research Council of Canada, Artificial Intelligence for Design program and by the Natural Sciences and Engineering Research Council of Canada, Discovery Grant (RGPIN-2019-03976). AMK gratefully acknowledges support from SENER-CONACyT by the project A1-S-11929.

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Authors and Affiliations

  1. Department of Chemistry, CMS - Centre for Molecular Simulation, IQST - Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, AB, T2N 1N4, Canada

    Jiří Hostaš & Dennis R. Salahub

  2. Digital Technologies Research Centre, National Research Council of Canada, 1200 Montréal Road, Ottawa, ON, K1A 0R6, Canada

    Alain Tchagang

  3. Departamento de Química e Física – Centro de Ciências Exatas, Naturais e da Saúde – CCENS, Universidade Federal do Espírito Santo, 29500-000, Alegre, Espírito Santo, Brasil

    Maicon Pierre Lourenço

  4. Departamento de Química, Cinvestav, Avenida, Instituto Politécnico Nacional 2508, A.P. 14-740, CDMX, C.P, 07360, México

    Andreas M. Köster

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  1. Jiří Hostaš
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  2. Alain Tchagang
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Correspondence to Jiří Hostaš.

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Dedicated to Fernand Spiegelman to celebrate his seminal contributions to cluster science.

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Hostaš, J., Tchagang, A., Lourenço, M.P. et al. Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles. Theor Chem Acc 140, 44 (2021). https://doi.org/10.1007/s00214-021-02743-y

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