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Low-energy structures of benzene clusters with a novel accurate potential surface

AutorBartolomei, Massimiliano ; Pirani, Fernando; Marques, J.M.C.
Palabras claveAb initio calculations
Semiempirical potential model
Global optimization
Evolutionary algorithms
Low-energy structures
Benzene clusters
Fecha de publicación30-sep-2015
CitaciónJournal of Computational Chemistry, 36: 2291–2301 (2015)
ResumenThe benzene-benzene (Bz-Bz) interaction is present in severalchemical systems and it is known to be crucial in understand-ing the specificity of important biological phenomena. In thiswork, we propose a novel Bz-Bz analytical potential energysurface which is fine-tuned on accurate ab initio calculations inorder to improve its reliability. Once the Bz-Bz interaction ismodeled, an analytical function for the energy of the Bznclus-ters may be obtained by summing up over all pair potentials.We apply an evolutionary algorithm (EA) to discover thelowest-energy structures of Bznclusters (for n52225), and theresults are compared with previous global optimization studieswhere different potential functions were employed. Besidesthe global minimum, the EA also gives the structures of otherlow-lying isomers ranked by the corresponding energy. Addi-tional ab initio calculations are carried out for the low-lyingisomers of Bz3and Bz4clusters, and the global minimum isconfirmed as the most stable structure for both sizes. Finally, adetailed analysis of the low-energy isomers of the n 5 13 and19 magic-number clusters is performed. The two lowest-energy Bz13isomers show S6and C3symmetry, respectively,which is compatible with the experimental results available inthe literature. The Bz19structures reported here are all non-symmetric, showing two central Bz molecules surrounded by12 nearest-neighbor monomers in the case of the five lowest-energy structures.VC2015 Wiley Periodicals, Inc.
Descripción11 pags.; 9 figs.; 2 tabs.
Versión del editorhttp://dx.doi.org/10.1002/jcc.24201
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