期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 248, 期 6, 页码 1431-1436出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046558
关键词
carbon nanotubes; chiral symmetries; density functional theory; nucleic acids
资金
- University Grants Commission
- CSIR
Adsorption of uracil on single-walled carbon nanotubes (SWCNTs) (5,2) and (5,5) in the presence of water molecules has been investigated using first-principles technique. Uracil is adsorbed on the nanotube noncovalently through pi-pi stacking interaction. The binding strength of uracil varies with the chirality of the carbon nanotubes. Addition of water molecules inside and outside the nanotube altered the interaction of the uracil with the nanotube and modifies the binding strength. Orientation of the water molecule and the charge transfer through the C-H bonds are the important factors in the interaction of the water molecule with the carbon nanotube. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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