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• W2890877421 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 ((Al2O3)8). 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." @default.
• W2890877421 created "2018-09-27" @default.
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• W2890877421 date "2018-11-01" @default.
• W2890877421 modified "2023-10-18" @default.
• W2890877421 title "A global optimisation study of the low-lying isomers of the alumina octomer (Al2O3)8" @default.
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• W2890877421 doi "https://doi.org/10.1016/j.cplett.2018.09.018" @default.
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