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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 795 | - |
dc.citation.number | 4 | - |
dc.citation.startPage | 789 | - |
dc.citation.title | CHEMPHYSCHEM | - |
dc.citation.volume | 16 | - |
dc.contributor.author | Koh, Wonsang | - |
dc.contributor.author | Moon, Hye Sook | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.contributor.author | Choi, Ji Ii | - |
dc.contributor.author | Jang, Seung Soon | - |
dc.date.accessioned | 2024-03-27T10:35:10Z | - |
dc.date.available | 2024-03-27T10:35:10Z | - |
dc.date.created | 2024-03-26 | - |
dc.date.issued | 2015-03 | - |
dc.description.abstract | The mechanism of Li adsorption on a graphene-fullerene (graphene-C-60) hybrid system has been investigated using density functional theory (DFT). The adsorption energy for Li atoms on the graphene-C-60 hybrid system (-2.285 eV) is found to be higher than that on bare graphene (-1.375 eV), indicating that the Li adsorption on the former system is more stable than on the latter. This is attributed to the high affinity of Li atoms to C-60 and the charge redistribution that occurs after graphene is mixed with C-60. The electronic properties of the graphene-C-60 system such as band structure, density of states, and charge distribution have been characterized as a function of the number of Li atoms adsorbed in comparison to those of the pure graphene and C-60. Li adsorption is found to preferentially occur on the C-60 side due to the high adsorption energy of Li on C-60, which imparts a metallic character to the C-60 in the graphene-C-60 hybrid system. | - |
dc.identifier.bibliographicCitation | CHEMPHYSCHEM, v.16, no.4, pp.789 - 795 | - |
dc.identifier.doi | 10.1002/cphc.201402675 | - |
dc.identifier.issn | 1439-4235 | - |
dc.identifier.scopusid | 2-s2.0-85027928151 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81870 | - |
dc.identifier.wosid | 000351162000012 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | A First-Principles Study of Lithium Adsorption on a Graphene-Fullerene Nanohybrid System | - |
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 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | adsorption | - |
dc.subject.keywordAuthor | anodes | - |
dc.subject.keywordAuthor | density functional theory calculations | - |
dc.subject.keywordAuthor | graphene-fullerene hybrids | - |
dc.subject.keywordAuthor | lithium batteries | - |
dc.subject.keywordPlus | FUNCTIONAL THEORY DFT | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | CARBON NANOTUBE | - |
dc.subject.keywordPlus | LI ADSORPTION | - |
dc.subject.keywordPlus | HYBRID SYSTEM | - |
dc.subject.keywordPlus | COMPOSITES | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | STORAGE | - |
dc.subject.keywordPlus | INSERTION | - |
dc.subject.keywordPlus | SOLIDS | - |
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