期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 21, 期 7, 页码 2862-2869出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201405718
关键词
density functional calculations; electronic structure; gallium; molecular dynamics; polymorphism
资金
- Royal Society of New Zealand [IRL0801]
- New Zealand eScience Infrastructure (NeSI)
- BlueFern (University of Canterbury, nesi67)
- Pan (University of Auckland, nesi7)
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 beta- and/or the delta-phase to the gamma- or delta-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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