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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Physisorption of DNA Nucleobases on h-BN and Graphene: vdW-Corrected DFT Calculations

2013년 8월 26일 17시 04분 21초
PHYS.P-281 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 16일 (수요일) 16:00~19:00
저자 및
이준호, 조준형*
한양대학교 물리학과, Korea

We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (h-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW) energy-corrected density-functional theory (DFT) calculations. Intriguingly, despite the very different electronic properties of BN sheet and graphene, we find rather similar binding energies for the various nucleobase molecules when adsorbed on the two types of sheets. The calculated binding energies of the four nucleobases using the local, semilocal, and DFT+vdW schemes are in the range of 0.54 ~ 0.75 eV, 0.06 ~ 0.15 eV, and 0.93 ~ 1.18 eV, respectively. In particular, the DFT+vdW scheme predicts not only a binding energy predominantly determined by vdW interactions between the base molecules and their substrates decreasing in the order of G>A>T>C, but also a very weak hybridization between the molecular levels of the nucleobases and the π-states of the BN sheet or graphene. This physisorption of G, A, T, and C on the BN sheet (graphene) induces a small interfacial dipole, giving rise to an energy shift in the work function by 0.11 (0.22), 0.09 (0.15), -0.05 (0.01), and 0.06 (0.13) eV, respectively. Reference - Jun-Ho Lee, Yun-Ki Choi, Hyun-Jung Kim, Ralph H. Scheicher, and Jun-Hyung Cho, J. Phys. Chem. C 117, 13435 (2013).