Gobrecht, DavidDavidGobrechtDecin, LeenLeenDecinCRISTALLO, SergioSergioCRISTALLOBromley, Stefan T.Stefan T.Bromley2020-09-282020-09-2820180009-2614http://hdl.handle.net/20.500.12386/27488We 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.STAMPAenArticle10.1016/j.cplett.2018.09.0182-s2.0-85053787093000447175500023https://www.sciencedirect.com/science/article/pii/S0009261418307474?via%3Dihub2018CPL...711..138GFIS/05 - ASTRONOMIA E ASTROFISICAScienze Fisiche Settori ERC (ERC) di riferimento::PE9 Universe sciences: astro-physics/chemistry/biology; solar systems; stellar, galactic and extragalactic astronomy, planetary systems, cosmology, space science, instrumentation