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DC Field | Value | Language |
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dc.citation.endPage | 1194 | - |
dc.citation.number | 4 | - |
dc.citation.startPage | 1186 | - |
dc.citation.title | ACS APPLIED MATERIALS & INTERFACES | - |
dc.citation.volume | 3 | - |
dc.contributor.author | Koh, Wonsang | - |
dc.contributor.author | Choi, Ji Il | - |
dc.contributor.author | Donaher, Kevin | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.contributor.author | Jang, Seung Soon | - |
dc.date.accessioned | 2024-03-28T17:05:12Z | - |
dc.date.available | 2024-03-28T17:05:12Z | - |
dc.date.created | 2024-03-28 | - |
dc.date.issued | 2011-04 | - |
dc.description.abstract | The lithium (Li) adsorption mechanism on the metallic (5,5) single wall carbon nanotube (SWCNT)-fullerene (C-60) hybrid material system is investigated using first-principles method. It is found that the Li adsorption energy (-2.649 eV) on the CNT-C-60 hybrid system is lower than that on the peapod system (-1.837 eV) and the bare CNT (-1.720 eV), indicating that the Li adsorption on the CNT-C-60 hybrid system is more stable than on the peapod or bare CNT system. This is due to the C-60 of high electron affinity and the charge redistribution after mixing CNT with C-60. In order to estimate how efficiently Li can utilize the vast surface area of the hybrid system for increasing energy density, the Li adsorption energy is calculated as a function of the adsorption positions around the CNT-C-60 hybrid system. It turns out that Li preferably occupies the mid-space between C-60 and CNT and then wraps up the C-60 side and subsequently the CNT side. It is also found that the electronic properties of the CNT-C-60 system, such as band structure, molecular orbital, and charge distribution, are influenced by the Li adsorption as a function of the number of Li atoms. From the results, it is expected that the CNT-C-60 hybrid system has enhanced the charge transport properties in addition to the Li adsorption, compared to both CNT and C-60. | - |
dc.identifier.bibliographicCitation | ACS APPLIED MATERIALS & INTERFACES, v.3, no.4, pp.1186 - 1194 | - |
dc.identifier.doi | 10.1021/am200018w | - |
dc.identifier.issn | 1944-8244 | - |
dc.identifier.scopusid | 2-s2.0-84862833161 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81891 | - |
dc.identifier.wosid | 000289762400037 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Mechanism of Li Adsorption on Carbon Nanotube-Fullerene Hybrid System: A First-Principles Study | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology; Materials Science, Multidisciplinary | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics; Materials Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | carbon nanotubes | - |
dc.subject.keywordAuthor | fullerenes | - |
dc.subject.keywordAuthor | hybrid carbon material | - |
dc.subject.keywordAuthor | Li adsorption mechanism | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | ELECTROCHEMICAL INTERCALATION | - |
dc.subject.keywordPlus | POPULATION ANALYSIS | - |
dc.subject.keywordPlus | LITHIUM ABSORPTION | - |
dc.subject.keywordPlus | ENCAPSULATED C-60 | - |
dc.subject.keywordPlus | STORAGE | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | INSERTION | - |
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