DC Field | Value | Language |
---|---|---|
dc.contributor.author | Koh, Wonsang | ko |
dc.contributor.author | Lee, Ji Hye | ko |
dc.contributor.author | Lee, Seung Geol | ko |
dc.contributor.author | Choi, JiIl | ko |
dc.contributor.author | Jang, Seung Soon | ko |
dc.date.accessioned | 2015-11-20T09:08:21Z | - |
dc.date.available | 2015-11-20T09:08:21Z | - |
dc.date.created | 2015-05-20 | - |
dc.date.created | 2015-05-20 | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | RSC ADVANCES, v.5, no.41, pp.32819 - 32825 | - |
dc.identifier.issn | 2046-2069 | - |
dc.identifier.uri | http://hdl.handle.net/10203/201030 | - |
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.language | English | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | LITHIUM ION BATTERIES | - |
dc.subject | WALL CARBON NANOTUBE | - |
dc.subject | HYBRID SYSTEM | - |
dc.subject | THEORY DFT | - |
dc.subject | INTERCALATED GRAPHITE | - |
dc.subject | HYDROGEN STORAGE | - |
dc.subject | 1ST-PRINCIPLES | - |
dc.subject | NANOSTRUCTURES | - |
dc.subject | MOLECULES | - |
dc.subject | INSERTION | - |
dc.title | Li adsorption on a graphene-fullerene nanobud system: density functional theory approach | - |
dc.type | Article | - |
dc.identifier.wosid | 000353166300091 | - |
dc.identifier.scopusid | 2-s2.0-84927588961 | - |
dc.type.rims | ART | - |
dc.citation.volume | 5 | - |
dc.citation.issue | 41 | - |
dc.citation.beginningpage | 32819 | - |
dc.citation.endingpage | 32825 | - |
dc.citation.publicationname | RSC ADVANCES | - |
dc.identifier.doi | 10.1039/c4ra15619f | - |
dc.contributor.nonIdAuthor | Koh, Wonsang | - |
dc.contributor.nonIdAuthor | Lee, Ji Hye | - |
dc.contributor.nonIdAuthor | Lee, Seung Geol | - |
dc.contributor.nonIdAuthor | Jang, Seung Soon | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | LITHIUM ION BATTERIES | - |
dc.subject.keywordPlus | WALL CARBON NANOTUBE | - |
dc.subject.keywordPlus | HYBRID SYSTEM | - |
dc.subject.keywordPlus | THEORY DFT | - |
dc.subject.keywordPlus | INTERCALATED GRAPHITE | - |
dc.subject.keywordPlus | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordPlus | NANOSTRUCTURES | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | INSERTION | - |
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