Firstprinciples Study of Physisorption of Nucleic Acid Bases on SmallDiameter Carbon Nano.pdf

First-principles Study of Physisorption of Nucleic Acid Bases on Small-Diameter Carbon Nanotube 1 1,2 S. Gowtham , Ralph H. Scheicher , Ravindra 1 ∗ 3 2,4 Pandey , Shashi P. Karna , and Rajeev Ahuja 7 1 0 Department of Physics and Multi-Scale Technologies Institute, 0 2 Michigan Technological University, Houghton, Michigan 49931, USA p 2 Condensed Matter Theory Group, Department of Physics, e S Box 530, Uppsala University, S-751 21 Uppsala, Sweden 4 1 3 US Army Research Laboratory, Weapons and Materials Research Directorate, ] t ATTN: AMSRD-ARL-WM; Aberdeen Proving Ground, Maryland 21005-5069, USA and f o 4 s Applied Materials Physics, Department of Materials and Engineering, . t a Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden m - (Dated: February 1, 2008) d n o c [ 1 v 1 7 2 2 . 9 0 7 0 : v i X r a 1 Abstract We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon nanotube (CNT). Specifically, the focus is on the physisorption of base molecules on the outer wall of a (5,0) metallic CNT possessing one of the smallest diameters possible. Compared to CNTs with large diameters, the phys