TY - JOUR
T1 - Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals
AU - Rajarajeswari, Muthusivarajan
AU - Iyakutti, Kombiah
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The University Grants Commission of India is acknowledged for assisting this project with a junior research fellowship, provided under the University with Potential for Excellence scheme. One of the authors, K.I., acknowledges the financial support provided by the Council of Scientific and Industrial Research under the Emeritus Scientist scheme. The authors would like to express their sincere thanks to the staff of the Centre for Computational Materials Science at the Institute for Materials Research, Tohoku University, for their continuous support in relation to the SR11000 supercomputing facilities.
PY - 2012/2
Y1 - 2012/2
N2 - We have systematically investigated the noncovalent and covalent adsorption of alanine and alanine radicals, respectively, onto a (5, 0) single-walled carbon nanotube using first-principles calculation. It was found that XH···π (X=N, O, C) interactions play a crucial role in the non-ovalent adsorption and that the functional group close to the carbon nanotube exhibits a significant influence on the binding strength. Noncovalent functionalization of the carbon nanotube with alanine enhances the conductivity of the metallic (5, 0) nanotube. In the covalent adsorption of each alanine radical onto a carbon nanotube, the binding energy depends on the adsorption site on CNT and the electronegative atom that binds with the CNT. The strongest complex is formed when the alanine radical interacts with a (5, 0) carbon nanotube through the amine group. In some cases, the covalent interaction of the alanine radical introduces a half-filled band at the Fermi level due to the local sp 3 hybridization, which modifies the conductivity of the tube.
AB - We have systematically investigated the noncovalent and covalent adsorption of alanine and alanine radicals, respectively, onto a (5, 0) single-walled carbon nanotube using first-principles calculation. It was found that XH···π (X=N, O, C) interactions play a crucial role in the non-ovalent adsorption and that the functional group close to the carbon nanotube exhibits a significant influence on the binding strength. Noncovalent functionalization of the carbon nanotube with alanine enhances the conductivity of the metallic (5, 0) nanotube. In the covalent adsorption of each alanine radical onto a carbon nanotube, the binding energy depends on the adsorption site on CNT and the electronegative atom that binds with the CNT. The strongest complex is formed when the alanine radical interacts with a (5, 0) carbon nanotube through the amine group. In some cases, the covalent interaction of the alanine radical introduces a half-filled band at the Fermi level due to the local sp 3 hybridization, which modifies the conductivity of the tube.
KW - Adsorption
KW - Amino acids
KW - Carbon nanotubes
KW - Density functional theory
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U2 - 10.1007/s00894-011-1115-3
DO - 10.1007/s00894-011-1115-3
M3 - Article
C2 - 21594759
AN - SCOPUS:84861229511
SN - 1610-2940
VL - 18
SP - 771
EP - 781
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 2
ER -