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The structure of thin boron nanowires predicted using evolutionary computations

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dc.abstract.enThis work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D crystals. We focus our attention on the structure of ultrathin 1D boron crystals given the lack of previous experimental and theoretical work on this topic. Our methodology yields low-energy structures for further optimizations at the DFT level with tighter convergence criteria. The simulations involved 1D crystals with up to 8 atoms per unit cell. We have identified four main groups of structures: flat nanowires (monatomic-height stripes) with triangular or triangular and “square” motifs, stripes with larger holes, nanowires with an open tubular shape, and regular nanowires. The diameter-dependent structural changes are discussed.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorTarkowski, Tomasz
dc.contributor.authorSzwacki, Nevill Gonzalez
dc.date.accessioned2024-01-26T10:48:45Z
dc.date.available2024-01-26T10:48:45Z
dc.date.issued2023
dc.description.financePublikacja bezkosztowa
dc.description.volume142
dc.identifier.doi10.1016/J.SOLIDSTATESCIENCES.2023.107241
dc.identifier.issn1293-2558
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123198
dc.identifier.weblinkhttps://doi.org/10.1016/j.solidstatesciences.2023.107241
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofSolid State Sciences
dc.relation.pages107241
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enGenetic algorithms
dc.subject.enFirst-principles calculations
dc.subject.enBoron nanowires
dc.subject.enBoron 1D structures
dc.titleThe structure of thin boron nanowires predicted using evolutionary computations
dc.typeJournalArticle
dspace.entity.typePublication