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Quantum size effects in the size-temperature phase diagram of gallium: structural characterization of shape-shifting
Krista G Steenbergen1, Nicola Gaston
1Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin (Germany).
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.
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