Journal of the Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회논문지)

The Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회)
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A Study on the Atomic and Electronic Structures of DNA-nucleobases-adsorbed Graphene Through First-principles LCAO Method

제일원리 LCAO 방법을 이용한 DNA Nucleobase 흡착된 그라핀의 원자 및 전자구조 연구

  • Lee, Eun-Cheol (College of Bio-nano Technology, Kyungwon University)
  • 이은철 (경원대학교 바이오나노대학)
  • Received : 2011.05.03
  • Accepted : 2011.05.13
  • Published : 2011.06.01
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Abstract

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.

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References

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