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Oh, D.H.;Shin, B.G.;Ahn, J.R.
- Proceedings of the Korean Vacuum Society Conference
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- 2010.08a
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- pp.267-267
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- 2010
The continuous change in the electronic band structure of metal-adsorbed bilayer graphene was calculated as a function of metal coverage using first-principles calculations. Instead of modifying the unit cell size as a function of metal coverage, the distance between the metal atoms and bilayer graphene in the same $2{\times}2$ unit unit cell was controlled to change the total charges transferred from the metal atoms to bilayer graphene. The validity of the theoretical method was confirmed by reproducing the continuous change in the electronic band structure of K-adsorbed epitaxial bilayer graphene, as shown by Ohta et al. [Science 313, 951 (2006)]. In addition, the changes in the electronic band structures of undoped, n-type, and p-type bilayer graphene were studied schematically as a function of metal coverage using the theoretical method.
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Lee, Eun-Cheol
- Journal of the Korean Institute of Electrical and Electronic Material Engineers
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- v.24 no.6
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- pp.510-514
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- 2011
Based on first-principles LCAO method, we study the electronic and atomic structures of DNA nucleobases adenine (A), thymine (T), guanine (G), and cytosine (C) adsorbed on graphene surfaces. The ${\pi}-{\pi}$ stacking interactions between graphene and nucleobases lead to the bilayer geometries similar to the Bernal stacked graphite. Through the density of states and charge density analyses, it is found that nucleobases are physisorbed on graphene by dispersive interactions with negligible charge exchange. Our calculations reproduce the atomic structures obtained in previous plane wave calculations accurately with much less computation, and well describe the delocalized ${\pi}-{\pi}$ interactions in graphene-nucleobases system, indicating that the LCAO method is very efficient for investigating graphene-bio systems.
https://doi.org/10.4313/JKEM.2011.24.6.510 인용 PDF KSCI