DC Field | Value | Language |
---|---|---|
dc.contributor.author | Koh, Wonsang | ko |
dc.contributor.author | Choi, JiIl | ko |
dc.contributor.author | Jeong, Euigyung | ko |
dc.contributor.author | Lee, Seung Geol | ko |
dc.contributor.author | Jang, Seung Soon | ko |
dc.date.accessioned | 2015-11-20T09:50:23Z | - |
dc.date.available | 2015-11-20T09:50:23Z | - |
dc.date.created | 2014-12-29 | - |
dc.date.created | 2014-12-29 | - |
dc.date.issued | 2014-12 | - |
dc.identifier.citation | CURRENT APPLIED PHYSICS, v.14, no.12, pp.1748 - 1754 | - |
dc.identifier.issn | 1567-1739 | - |
dc.identifier.uri | http://hdl.handle.net/10203/201108 | - |
dc.description.abstract | In this study, we investigate Li adsorption mechanisms on the C-60-SWCNT hybrid system using density functional theory. It is found that the Li adsorption energy of the C-60-SWCNT hybrid system is increased in comparison to that of the pure SWCNT. The Li adsorption energy ranges from -1.917 eV to -2.642 eV for the single-Li adsorbed system and from -2.351 eV to -2.636 eV for the double-Li adsorbed system. It is also found that the adsorption energy becomes similar at most positions throughout the structure. In addition, the Li adsorption energy of 31-Li system is calculated to be -1.863 eV, which is significantly lower than the Li-Li binding energy (-1.030 eV). These results infer that Li atoms will be adsorbed on the space 1) between C-60 and C-60; 2) between SWCNT and C-60; 3) the rest of the space (e. g. between SWCNTs), rather than form Li clusters. As more Li atoms are adsorbed onto the C-60-SWCNT hybrid system due to such improved Li adsorption capability, the metallic character of the system is enhanced, which is confirmed via the band structure and electronic density of states. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject | ELECTROCHEMICAL INTERCALATION | - |
dc.subject | POPULATION ANALYSIS | - |
dc.subject | LITHIUM ABSORPTION | - |
dc.subject | HYDROGEN STORAGE | - |
dc.subject | 1ST-PRINCIPLES | - |
dc.subject | MOLECULES | - |
dc.subject | MECHANISM | - |
dc.subject | INSERTION | - |
dc.subject | C-60 | - |
dc.title | Li adsorption on a Fullerene-Single wall carbon nanotube hybrid system: Density functional theory approach | - |
dc.type | Article | - |
dc.identifier.wosid | 000345397900025 | - |
dc.identifier.scopusid | 2-s2.0-84908451732 | - |
dc.type.rims | ART | - |
dc.citation.volume | 14 | - |
dc.citation.issue | 12 | - |
dc.citation.beginningpage | 1748 | - |
dc.citation.endingpage | 1754 | - |
dc.citation.publicationname | CURRENT APPLIED PHYSICS | - |
dc.identifier.doi | 10.1016/j.cap.2014.09.031 | - |
dc.contributor.nonIdAuthor | Koh, Wonsang | - |
dc.contributor.nonIdAuthor | Jeong, Euigyung | - |
dc.contributor.nonIdAuthor | Lee, Seung Geol | - |
dc.contributor.nonIdAuthor | Jang, Seung Soon | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Lithium batteries | - |
dc.subject.keywordAuthor | Anode | - |
dc.subject.keywordAuthor | CNT | - |
dc.subject.keywordAuthor | Fullerene | - |
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 | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | INSERTION | - |
dc.subject.keywordPlus | C-60 | - |
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