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dc.contributor.authorAkola, Jaakko
dc.contributor.authorAtodiresei, Nicolae
dc.contributor.authorKalikka, Janne
dc.contributor.authorLarrucea, Julen
dc.contributor.authorJones, Robert O.
dc.date.accessioned2016-02-03T07:57:00Z
dc.date.available2016-02-03T07:57:00Z
dc.date.issued2014
dc.identifier.citationAkola, J., Atodiresei, N., Kalikka, J., Larrucea, J., & Jones, R. O. (2014). Structure and dynamics in liquid bismuth and Bin clusters: A density functional study. <i>Journal of chemical physics</i>, <i>141</i>(19), Article 194503. <a href="https://doi.org/10.1063/1.4901525" target="_blank">https://doi.org/10.1063/1.4901525</a>
dc.identifier.otherCONVID_24056130
dc.identifier.otherTUTKAID_64107
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/48583
dc.description.abstractDensity functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bin clusters of 0.3–0.5 eV/atom.
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of chemical physics
dc.subject.otherbismuth distribution functions
dc.subject.otherconcentration variation
dc.subject.othercoordination number
dc.subject.otherdensity functionals
dc.subject.otherdensity-functional study
dc.subject.otherdynamical properties
dc.subject.otherspin-orbit couplings
dc.subject.otherstructure and dynamics
dc.subject.othervibration frequency
dc.titleStructure and dynamics in liquid bismuth and Bin clusters: A density functional study
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201601291345
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.oppiaineFysiikkafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysicsen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2016-01-29T13:15:35Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries19
dc.relation.volume141
dc.type.versionpublishedVersion
dc.rights.copyright© 2014 AIP Publishing LLC. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1063/1.4901525


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