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Structural exploration of low-energy Lennard–Jones–Gauss clusters with a genetic algorithm

  • Regular Article - Mesoscopic and Nanoscale Systems
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Abstract

The Lennard–Jones–Gauss (LJG) pair potential has been shown to model structures with diverse symmetric and topological characteristics. This extension of the well-studied Lennard–Jones potential introduces competing length scales for the energy interaction minimum, i.e., there are two distances at which atoms can be apart where they are energetically stable. Here, we report the low-energy configurations of Lennard–Jones–Gauss nanoclusters for a wide range of potential parameters and numbers of particles using a genetic algorithm. We also analyze the structural characteristics of those clusters to understand how they develop with respect to the two competing length scales. We have shown that desirable characteristics for energetic, optical and catalytic applications, such as being hollow or chiral, occur more frequently in specific parameter regions. This gives us insight both into materials design and lays the groundwork for further study into both the LJG potential and the clusters it models.

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Data Availability Statement

A full list of the data for the predicted LJG clusters can be found in the supplemental information and includes their energy, point group and whether or not the cluster is caged.

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Acknowledgements

The work was supported by the Grant DE-SC0021375 funded by the U.S. Department of Energy, Office of Science. We also acknowledge the computational resources awarded by XSEDE, a project supported by the National Science Foundation grant number ACI-1053575. The authors also acknowledge the support from the Texas Advances Computer Center (with the Stampede2 and Bridges supercomputers). We also acknowledge the Super Computing System (Thorny Flat) at WVU, which is funded in part by the National Science Foundation (NSF) Major Research Instrumentation Program (MRI) Award #1726534, and West Virginia University.

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Authors and Affiliations

  1. Department of Physics and Astronomy, West Virginia University, Morgantown, WV, 26506, USA

    Nathaniel Wesnak, Soumya S. Bhat & Aldo H. Romero

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  1. Nathaniel Wesnak
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  2. Soumya S. Bhat
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  3. Aldo H. Romero
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Contributions

The algorithm used for predicted LJG clusters was written by Nathaniel Wesnak and Dr. Aldo H. Romero. The data collection for this study was done by Nathaniel Wesnak. This paper was written and edited by Nathaniel Wesnak, Dr. Aldo H. Romero and Dr. Soumya S. Bhat.

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Correspondence to Nathaniel Wesnak.

Supplementary Information

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Supplementary file 1 (pdf 128 KB)

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Wesnak, N., Bhat, S.S. & Romero, A.H. Structural exploration of low-energy Lennard–Jones–Gauss clusters with a genetic algorithm. Eur. Phys. J. B 96, 154 (2023). https://doi.org/10.1140/epjb/s10051-023-00611-1

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  • DOI: https://doi.org/10.1140/epjb/s10051-023-00611-1

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