Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 정용재 | - |
dc.date.accessioned | 2018-03-12T06:53:04Z | - |
dc.date.available | 2018-03-12T06:53:04Z | - |
dc.date.issued | 2013-06 | - |
dc.identifier.citation | JAPANESE JOURNAL OF APPLIED PHYSICS, JUN 2013, 52(6), 3p | en_US |
dc.identifier.issn | 0021-4922 | - |
dc.identifier.uri | http://iopscience.iop.org/article/10.7567/JJAP.52.06GG08/meta | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11754/45471 | - |
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. (c) 2013 The Japan Society of Applied Physics | en_US |
dc.description.sponsorship | This work was supported by a National Research Foundation(NRF) grant funded by the Korean government (MEST, No. 2011-0016945) and Basic Science Research Program through the National Research Foundation of Korea (NRF),funded by the Ministry of Education, Science and Technology (No. 2010-0023761). | en_US |
dc.language.iso | en | en_US |
dc.publisher | JAPAN SOC APPLIED PHYSICS | en_US |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | en_US |
dc.subject | HYDROGEN STORAGE | en_US |
dc.subject | NANOTUBES | en_US |
dc.subject | 1ST-PRINCIPLES | en_US |
dc.subject | LI | en_US |
dc.subject | GRAPHENE | en_US |
dc.subject | ATOMS | en_US |
dc.title | Lithium Adsorption on Hexagonal Boron Nitride Nanosheet Using Dispersion-Corrected Density Functional Theory Calculations | en_US |
dc.type | Article | en_US |
dc.relation.no | 6 | - |
dc.relation.volume | 52 | - |
dc.identifier.doi | 10.7567/JJAP.52.06GG08 | - |
dc.relation.page | 1-3 | - |
dc.relation.journal | JAPANESE JOURNAL OF APPLIED PHYSICS | - |
dc.contributor.googleauthor | Hwang, Yubin | - |
dc.contributor.googleauthor | Chung, Yong-Chae | - |
dc.relation.code | 2013010434 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DIVISION OF MATERIALS SCIENCE AND ENGINEERING | - |
dc.identifier.pid | yongchae | - |
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