Lithium Adsorption on Hexagonal Boron Nitride Nanosheet Using Dispersion-Corrected Density Functional Theory Calculations
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Hwang, Yubin | - |
dc.contributor.author | Chung, Yong-Chae | - |
dc.date.accessioned | 2022-07-16T09:41:01Z | - |
dc.date.available | 2022-07-16T09:41:01Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2013-06 | - |
dc.identifier.issn | 0021-4922 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/162664 | - |
dc.description.abstract | Single lithium (Li) atom adsorption behavior on hexagonal boron nitride (h-BN) nanosheet was investigated using the first-principles density functional theory (DFT) with the semi-empirical Grimme DFT-D2 approach, which allows a description of London dispersive interaction. The single Li atom was found to be strongly physisorbed on the h-BN nanosheet with dispersion-corrected DFT calculation, while a very weak bonding, close to non-bonding, between the adsorbed Li and h-BN was calculated with conventional DFT calculation. Through analyzing the charge density and the electron density of states of the Li/h-BN system, our calculations demonstrate that the dispersion-corrected DFT calculations give more reasonable predictions for a weakly-bonded adsorption system than conventional DFT calculations, which are unable to precisely describe the system due to absence of a dispersive interaction description. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | IOP PUBLISHING LTD | - |
dc.title | Lithium Adsorption on Hexagonal Boron Nitride Nanosheet Using Dispersion-Corrected Density Functional Theory Calculations | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Yong-Chae | - |
dc.identifier.doi | 10.7567/JJAP.52.06GG08 | - |
dc.identifier.scopusid | 2-s2.0-84881002830 | - |
dc.identifier.wosid | 000321059300045 | - |
dc.identifier.bibliographicCitation | JAPANESE JOURNAL OF APPLIED PHYSICS, v.52, no.6, pp.1 - 4 | - |
dc.relation.isPartOf | JAPANESE JOURNAL OF APPLIED PHYSICS | - |
dc.citation.title | JAPANESE JOURNAL OF APPLIED PHYSICS | - |
dc.citation.volume | 52 | - |
dc.citation.number | 6 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 4 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | LI | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordPlus | NANOTUBES | - |
dc.subject.keywordPlus | GRAPHENE | - |
dc.subject.keywordPlus | ATOMS | - |
dc.identifier.url | https://iopscience.iop.org/article/10.7567/JJAP.52.06GG08 | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
222, Wangsimni-ro, Seongdong-gu, Seoul, 04763, Korea+82-2-2220-1365
COPYRIGHT © 2021 HANYANG UNIVERSITY.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.