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DC Field | Value | Language |
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dc.citation.endPage | 17703 | - |
dc.citation.number | 36 | - |
dc.citation.startPage | 17695 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.citation.volume | 115 | - |
dc.contributor.author | Gao, Junfeng | - |
dc.contributor.author | Yuan, Qinghong | - |
dc.contributor.author | Hu, Hong | - |
dc.contributor.author | Zhao, Jijun | - |
dc.contributor.author | Ding, Feng | - |
dc.date.accessioned | 2023-12-22T05:45:17Z | - |
dc.date.available | 2023-12-22T05:45:17Z | - |
dc.date.created | 2020-03-04 | - |
dc.date.issued | 2011-09 | - |
dc.description.abstract | To understand the nucleation of carbon atoms to form graphene on transition metal substrates during chemical vapor deposition (CVD) synthesis, carbon clusters supported on Ni(111) surfaces, namely C(N)@Ni(111) (where N <= 24), were explored systematically using density functional theory (DFT) calculations. Very different from the freestanding C clusters, on a Ni(111) surface, the C chain configuration is superior to the C ring formation and dominates the ground state until N > 12. A ground state structural transition from a one-dimensional C chain to a two-dimensional sp(2) network (or graphene island) occurs at N = 12. It is surprising that incorporating one to three 5-membered-rings (5MRs) or pentagons into a graphene island is required to achieve the energetically most stable structure. This deep insight into the supported C cluster formation is crucial for understanding the growth mechanism of graphene on a transition metal surfaces in CVD experiments and the experimental design of CVD graphene growth. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.36, pp.17695 - 17703 | - |
dc.identifier.doi | 10.1021/jp2051454 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.scopusid | 2-s2.0-80052582888 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/31379 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/jp2051454 | - |
dc.identifier.wosid | 000294701600011 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Formation of Carbon Clusters in the Initial Stage of Chemical Vapor Deposition Graphene Growth on Ni(111) Surface | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry; Science & Technology - Other Topics; Materials Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | LAYER GRAPHENE | - |
dc.subject.keywordPlus | FILMS | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | SEMICONDUCTORS | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | LIQUID-SOLID GROWTH | - |
dc.subject.keywordPlus | WAVE BASIS-SET | - |
dc.subject.keywordPlus | EPITAXIAL GRAPHENE | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | NANOTUBE GROWTH | - |
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