TY - JOUR
T1 - Interaction of valine and valine radicals with single-walled carbon nanotube (5, 0)
AU - Rajarajeswari, M.
AU - Iyakutti, K.
AU - Kawazoe, Y.
N1 - Funding Information:
The university Grants Commission is acknowledged for supporting this project with a junior research fellowship, under University with Potential for Excellence. K.I. acknowledges the financial support of the Council of Scientific and Industrial Research under the Emeritus Scientist Scheme. The authors would like to express their sincere thanks to the crew of the Center for Computational Materials Science at Institute for Materials Research, Tohoku University for their continuous support of the SR11000 supercomputing facilities.
PY - 2011/8/5
Y1 - 2011/8/5
N2 - We have investigated the adsorption of hydrophobic amino acid valine/valine radicals with carbon nanotube (5, 0) using density functional theory. Non-covalent interaction of valine with the nanotube exhibits differential binding strength with respect to the functional group of valine present close to the nanotube surface and it has enhanced the conductivity of the tube. Covalent interaction of valine radicals with the CNT introduced local sp3 hybridization at the adsorption site. In some of the cases nitrogen atom of the valine radical has broken the C-C bond and introduces a seven member ring in the adsorption site to retain the sp2 bonding network.
AB - We have investigated the adsorption of hydrophobic amino acid valine/valine radicals with carbon nanotube (5, 0) using density functional theory. Non-covalent interaction of valine with the nanotube exhibits differential binding strength with respect to the functional group of valine present close to the nanotube surface and it has enhanced the conductivity of the tube. Covalent interaction of valine radicals with the CNT introduced local sp3 hybridization at the adsorption site. In some of the cases nitrogen atom of the valine radical has broken the C-C bond and introduces a seven member ring in the adsorption site to retain the sp2 bonding network.
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U2 - 10.1016/j.cplett.2011.06.032
DO - 10.1016/j.cplett.2011.06.032
M3 - Article
AN - SCOPUS:79960902304
SN - 0009-2614
VL - 511
SP - 299
EP - 303
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -