Please use this identifier to cite or link to this item:
http://hdl.handle.net/20.500.12386/27488
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Gobrecht, David | en_US |
dc.contributor.author | Decin, Leen | en_US |
dc.contributor.author | CRISTALLO, Sergio | en_US |
dc.contributor.author | Bromley, Stefan T. | en_US |
dc.date.accessioned | 2020-09-28T09:51:33Z | - |
dc.date.available | 2020-09-28T09:51:33Z | - |
dc.date.issued | 2018 | en_US |
dc.identifier.issn | 0009-2614 | en_US |
dc.identifier.uri | http://hdl.handle.net/20.500.12386/27488 | - |
dc.description.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. | en_US |
dc.language.iso | eng | en_US |
dc.title | A global optimisation study of the low-lying isomers of the alumina octomer (Al2O3)8 | en_US |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.cplett.2018.09.018 | en_US |
dc.identifier.scopus | 2-s2.0-85053787093 | en_US |
dc.identifier.isi | 000447175500023 | en_US |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0009261418307474?via%3Dihub | en_US |
dc.relation.medium | STAMPA | en_US |
dc.relation.volume | 711 | en_US |
dc.relation.firstpage | 138 | en_US |
dc.type.referee | REF_1 | en_US |
dc.description.numberofauthors | 4 | en_US |
dc.description.international | sì | en_US |
dc.contributor.country | ITA | en_US |
dc.contributor.country | GBR | en_US |
dc.contributor.country | NLD | en_US |
dc.relation.scientificsector | FIS/05 - ASTRONOMIA E ASTROFISICA | en_US |
dc.relation.journal | CHEMICAL PHYSICS LETTERS | en_US |
dc.type.miur | 262 Articolo in rivista | - |
dc.identifier.adsbibcode | 2018CPL...711..138G | en_US |
dc.relation.ercsector | Scienze 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 | en_US |
dc.description.apc | no | en_US |
dc.description.oa | 1 – prodotto con file in versione Open Access (allegare il file al passo 5-Carica) | en_US |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | Article | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
crisitem.author.dept | O.A. Abruzzo | - |
crisitem.author.orcid | 0000-0001-9683-9406 | - |
crisitem.journal.journalissn | 0009-2614 | - |
crisitem.journal.ance | E035163 | - |
Appears in Collections: | 1.01 Articoli in rivista |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
CPL1810.01957.pdf | postprint | 1.8 MB | Adobe PDF | View/Open |
Gobrecht_2018_CPL_711_138.pdf | [Administrators only] | 1.38 MB | Adobe PDF |
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