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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 32825 | - |
dc.citation.number | 41 | - |
dc.citation.startPage | 32819 | - |
dc.citation.title | RSC ADVANCES | - |
dc.citation.volume | 5 | - |
dc.contributor.author | Koh, Wonsang | - |
dc.contributor.author | Lee, Ji Hye | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.contributor.author | Choi, Ji Il | - |
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 | In this study, we investigated the mechanisms of Li adsorption on a graphene-C-60 nanobud system using density functional theory. Li adsorption on the hybrid system was enhanced compared to those using pure graphene and C-60. The Li adsorption energies ranged from -1.784 to -2.346 eV for the adsorption of a single Li atom, and from -1.905 to -2.229 eV for the adsorption of two Li atoms. Furthermore, adsorption energies were similar at most positions throughout the structure. The Li adsorption energy of an 18-Li adsorbed system was calculated to be -1.684 eV, which is significantly lower than Li-Li binding energy (-1.030 eV). These results suggest that Li atoms will be adsorbed preferentially (1) between C-60 and C-60, (2) between graphene and C-60, (3) on graphene, or (4) on C-60, rather than form Li clusters. As more Li atoms were adsorbed onto the graphene-C-60 nanobud system because of its improved Li adsorption capability, the metallic character of the system was enhanced, which was confirmed via analysis of band structure and electronic density of states. | - |
dc.identifier.bibliographicCitation | RSC ADVANCES, v.5, no.41, pp.32819 - 32825 | - |
dc.identifier.doi | 10.1039/c4ra15619f | - |
dc.identifier.issn | 2046-2069 | - |
dc.identifier.scopusid | 2-s2.0-84927588961 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81871 | - |
dc.identifier.wosid | 000353166300091 | - |
dc.language | 영어 | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.title | Li adsorption on a graphene-fullerene nanobud system: density functional theory approach | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | THEORY DFT | - |
dc.subject.keywordPlus | LITHIUM ADSORPTION | - |
dc.subject.keywordPlus | HYBRID SYSTEM | - |
dc.subject.keywordPlus | STORAGE | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordPlus | NANOSTRUCTURES | - |
dc.subject.keywordPlus | INSERTION | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | GRAPHITE | - |
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