Use of density functional theory method to calculate structures of neutral carbon clusters Cn (3 ≤ n ≤ 24) and study their variability of structural forms

The Journal of Chemical Physics
T W Yen, S K Lai

Abstract

In this work, we present modifications to the well-known basin hopping (BH) optimization algorithm [D. J. Wales and J. P. Doye, J. Phys. Chem. A 101, 5111 (1997)] by incorporating in it the unique and specific nature of interactions among valence electrons and ions in carbon atoms through calculating the cluster's total energy by the density functional tight-binding (DFTB) theory, using it to find the lowest energy structures of carbon clusters and, from these optimized atomic and electronic structures, studying their varied forms of topological transitions, which include a linear chain, a monocyclic to a polycyclic ring, and a fullerene/cage-like geometry. In this modified BH (MBH) algorithm, we define a spatial volume within which the cluster's lowest energy structure is to be searched, and introduce in addition a cut-and-splice genetic operator to increase the searching performance of the energy minimum than the original BH technique. The present MBH/DFTB algorithm is, therefore, characteristically distinguishable from the original BH technique commonly applied to nonmetallic and metallic clusters, technically more thorough and natural in describing the intricate couplings between valence electrons and ions in a carbon clust...Continue Reading

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Citations

Mar 24, 2016·The Journal of Chemical Physics·Rafael Grande-AztatziJesus M Ugalde
Jun 20, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jérôme CunyMathias Rapacioli
Feb 13, 2018·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·A J C Varandas, C M R Rocha
Dec 12, 2019·The Journal of Chemical Physics·Éric BrémondJuan Carlos Sancho-García
Nov 7, 2020·Advances in Physics: X·Fernand SpiegelmanMathias Rapacioli
Aug 29, 2019·ACS Omega·Mahroof KalathingalRotti Srinivasamurthy Swathi

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