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تسجيل مستخدم جديدA global optimisation study of the low-lying isomers of the alumina octomer (Al$_2$O$_3$)$_8$
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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$_2$O$_3$)$_8$). 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 $Tsimeq1300-1450$ K corresponding to a phase transition in liquid alumina.
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