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DC Field | Value | Language |
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dc.citation.endPage | 903 | - |
dc.citation.number | 9 | - |
dc.citation.startPage | 894 | - |
dc.citation.title | CHEMPHYSCHEM | - |
dc.citation.volume | 22 | - |
dc.contributor.author | Sun, Yi | - |
dc.contributor.author | Zhang, Xiuyun | - |
dc.contributor.author | Tang, Jingyi | - |
dc.contributor.author | Guo, Tianxia | - |
dc.contributor.author | Zhou, Min | - |
dc.contributor.author | Yao, Xiaojing | - |
dc.contributor.author | Liu, Lili | - |
dc.contributor.author | Liu, Yongjun | - |
dc.contributor.author | Ding, Feng | - |
dc.date.accessioned | 2023-12-21T15:50:48Z | - |
dc.date.available | 2023-12-21T15:50:48Z | - |
dc.date.created | 2021-05-06 | - |
dc.date.issued | 2021-05 | - |
dc.description.abstract | Unlike graphene and other 2D materials, borophene is 2D polymorphic with diverse hexagonal holes (HHs)-triangles ratios and the concentrations of HHs are highly substrate dependent. Here, we systematically explored the evolution of boron cluster on Ag(111) surface, B-N@Ag(111) (N=1 similar to 36), to understand the nucleation of 2D boron sheet on metal surface. Our calculation showed that, with the size increasing, the structures of most stable B-N clusters undergo an evolution from compact triangular lattice, such as double-chains or triple-chains, to the ones with mixed triangular-hexagonal lattices. The first single-HH appears at N=12 and the first double-HH appears at N=27. The stability of large B-N clusters with mixed structures is derived from the charge transfer between triangular lattice and the HHs, as well as between the substrates and the B-N clusters. Our results provide a deep understanding on the formation of small boron clusters in the initial nucleation stage of borophene growth. | - |
dc.identifier.bibliographicCitation | CHEMPHYSCHEM, v.22, no.9, pp.894 - 903 | - |
dc.identifier.doi | 10.1002/cphc.202001019 | - |
dc.identifier.issn | 1439-4235 | - |
dc.identifier.scopusid | 2-s2.0-85103678727 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/52927 | - |
dc.identifier.url | https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202001019 | - |
dc.identifier.wosid | 000637457600001 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Structural Evolution of Boron Clusters on Ag(111) Surfaces - From Atomic Chains to Triangular Sheets with Hexagonal Holes | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article; Early Access | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | hexagonal holes | - |
dc.subject.keywordAuthor | Ag substrate | - |
dc.subject.keywordAuthor | boron clusters | - |
dc.subject.keywordAuthor | CVD growth | - |
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