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Quantum Size Effects in the Size–Temperature Phase Diagram of Gallium: Structural Characterization of Shape‐Shifting Clusters
Author(s) -
Steenbergen Krista G.,
Gaston Nicola
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201405718
Subject(s) - gallium , phase diagram , cluster (spacecraft) , molecular dynamics , cluster size , structural stability , melting temperature , chemical physics , phase (matter) , materials science , polymorphism (computer science) , crystallography , chemistry , physics , computational chemistry , quantum mechanics , biochemistry , structural engineering , computer science , genotype , engineering , metallurgy , composite material , gene , programming language
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.