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DC Field | Value | Language |
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dc.citation.endPage | 13376 | - |
dc.citation.number | 28 | - |
dc.citation.startPage | 13366 | - |
dc.citation.title | NANOSCALE | - |
dc.citation.volume | 11 | - |
dc.contributor.author | Liu, Zhong-Qiang | - |
dc.contributor.author | Dong, Jichen | - |
dc.contributor.author | Ding, Feng | - |
dc.date.accessioned | 2023-12-21T18:58:30Z | - |
dc.date.available | 2023-12-21T18:58:30Z | - |
dc.date.created | 2019-08-14 | - |
dc.date.issued | 2019-07 | - |
dc.description.abstract | To understand the nucleation process in the growth of hexagonal boron nitride (h-BN) on transition metal substrates by chemical vapor deposition (CVD), the energy of formation and stability of h-BN clusters of different geometries on a pristine Cu(111) surface were systematically investigated using density functional theory calculations. We find that unlike carbon clusters, h-BN clusters on Cu supports can undergo two possible transformations of the minimum-energy structure at a critical size of 13. Different from freestanding h-BN clusters, on a Cu(111) surface, h-BN chains are more stable than h-BN rings and thus dominate the minimum-energy structure for cluster sizes lower than the critical size. Thus, depending on the experimental conditions of CVD, one-dimensional Bn-1Nn (N-rich environment) or BnNn-1 (B-rich) chains are first created, and they transform to two-dimensional sp(2) networks or h-BN islands, but for a BnNn chain, the transformation to a two-dimensional sp(2) network h-BN island does not occur. In contrast to carbon islands where pentagons are readily formed, odd-membered rings are extremely rare in h-BN islands, where the transformation to the most stable structure occurs through a combination of trapeziums and hexagons at the edges, so as to avoid B-B and N-N bonds. Moreover, on a Cu(111) surface, trapeziums are destabilized when the four edges are connected to other hexagons because of additional curvature energy, thus favoring the nucleation of planar nuclei. A deep insight into h-BN cluster formation on a Cu support is vital to understanding the growth mechanism of h-BN on a transition metal surface in CVD experiments to further improve experimental designs in the CVD growth of h-BN. | - |
dc.identifier.bibliographicCitation | NANOSCALE, v.11, no.28, pp.13366 - 13376 | - |
dc.identifier.doi | 10.1039/c9nr02404b | - |
dc.identifier.issn | 2040-3364 | - |
dc.identifier.scopusid | 2-s2.0-85069185702 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/27273 | - |
dc.identifier.url | https://pubs.rsc.org/en/content/articlelanding/2019/NR/C9NR02404B#!divAbstract | - |
dc.identifier.wosid | 000476564300014 | - |
dc.language | 영어 | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.title | The geometry of hexagonal boron nitride clusters in the initial stages of chemical vapor deposition growth on a Cu(111) surface | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied | - |
dc.relation.journalResearchArea | Chemistry; Science & Technology - Other Topics; Materials Science; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | SINGLE-CRYSTAL GRAPHENE | - |
dc.subject.keywordPlus | H-BN | - |
dc.subject.keywordPlus | MONOLAYER | - |
dc.subject.keywordPlus | LAYER | - |
dc.subject.keywordPlus | NUCLEATION | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | PRESSURE | - |
dc.subject.keywordPlus | EDGES | - |
dc.subject.keywordPlus | FILM | - |
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