title: Quantum size effects in the size-temperature phase diagram of gallium: structural characterization of shape-shifting clusters.
abstract: Finite temperature analysis of cluster structures is used to identify signatures of the low-temperature polymorphs of gallium, based on the results of first-principle Born-Oppenheimer molecular dynamics simulations. Pre-melting structural transitions proceed from either the β- and/or the δ-phase to the γ- or δ-phase, with a size- dependent phase progression. We relate the stability of each isomer to the electronic structures of the different phases, giving new insight into the origin of polymorphism in this complicated element.
authors.affiliation: Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin (Germany).
authors.forename: Krista G
authors.initials: KG
authors.lastname: Steenbergen
authors.forename: Nicola
authors.initials: N
authors.lastname: Gaston
keywords: density functional calculations; electronic structure; gallium; molecular dynamics; polymorphism