Lithium Adsorption on Hexagonal Boron Nitride Nanosheet Using Dispersion-Corrected Density Functional Theory Calculations
- Authors
- Hwang, Yubin; Chung, Yong-Chae
- Issue Date
- Jun-2013
- Publisher
- IOP PUBLISHING LTD
- Citation
- JAPANESE JOURNAL OF APPLIED PHYSICS, v.52, no.6, pp.1 - 4
- Indexed
- SCIE
SCOPUS
- Journal Title
- JAPANESE JOURNAL OF APPLIED PHYSICS
- Volume
- 52
- Number
- 6
- Start Page
- 1
- End Page
- 4
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/162664
- DOI
- 10.7567/JJAP.52.06GG08
- ISSN
- 0021-4922
- 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.
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