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http://hdl.handle.net/20.500.12386/27488
Titolo: | A global optimisation study of the low-lying isomers of the alumina octomer (Al2O3)8 | Autori: | Gobrecht, David Decin, Leen CRISTALLO, Sergio Bromley, Stefan T. |
Data pubblicazione: | 2018 | Rivista: | CHEMICAL PHYSICS LETTERS | Numero: | 711 | Da pagina:: | 138 | Abstract: | We employ the Monte-Carlo Basin-Hopping (MC-BH) global optimisation technique with inter- atomic pair potentials to generate low-energy candidates of stoichiometric alumina octomers ((Al<SUB>2</SUB>O<SUB>3</SUB>)<SUB>8</SUB>). The candidate structures are subsequently refined with density functional theory calculations employing hybrid functionals (B3LYP and PBE0) and a large basis set (6-311+G(d)) including a vibrational analysis. We report the discovery of a set of energetically low-lying alumina octomer clusters, including a new global minimum candidate, with shapes that are elongated rather than spherical. We find a stability limit for these and smaller-sized clusters at a temperature of T ≃ 1300 - 1450 K corresponding to a phase transition in liquid alumina. | URI: | http://hdl.handle.net/20.500.12386/27488 | URL: | https://www.sciencedirect.com/science/article/pii/S0009261418307474?via%3Dihub | ISSN: | 0009-2614 | DOI: | 10.1016/j.cplett.2018.09.018 | Bibcode ADS: | 2018CPL...711..138G | Fulltext: | open |
È visualizzato nelle collezioni: | 1.01 Articoli in rivista |
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Gobrecht_2018_CPL_711_138.pdf | [Administrators only] | 1.38 MB | Adobe PDF |
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