TY - JOUR
T1 - Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes
AU - Rajarajeswari, Muthusivarajan
AU - Iyakutti, Kombiah
AU - Kawazoe, Yoshiyuki
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 the Institute for Materials Research, Tohoku University, for their continuous support of the SR11000 supercomputing facilities.
PY - 2011/11
Y1 - 2011/11
N2 - Bio-nano hybrids introduce magnificent applications of nanomaterials to various fields. The choice of carbon nanotube as well as sequence selection of the nucleic acid bases play a crucial role in shaping DNA-carbon nanotube hybrids. To come up with a clear vision for the choice of carbon nanotube and nucleic acid bases to create bio-nano hybrids, we studied the adsorption mechanism of the nucleic acid bases guanine and thymine on four different types of nanotubes based on density functional theory. Nucleic acid bases exhibit differential binding strengths according to their structural geometry, inter-molecular distances, the carbon nanotube diameter, and charge transfer. The π-π interaction mechanism between the adsorbent and adsorbate is discussed in terms of charge density profile and electronic band structure analysis.
AB - Bio-nano hybrids introduce magnificent applications of nanomaterials to various fields. The choice of carbon nanotube as well as sequence selection of the nucleic acid bases play a crucial role in shaping DNA-carbon nanotube hybrids. To come up with a clear vision for the choice of carbon nanotube and nucleic acid bases to create bio-nano hybrids, we studied the adsorption mechanism of the nucleic acid bases guanine and thymine on four different types of nanotubes based on density functional theory. Nucleic acid bases exhibit differential binding strengths according to their structural geometry, inter-molecular distances, the carbon nanotube diameter, and charge transfer. The π-π interaction mechanism between the adsorbent and adsorbate is discussed in terms of charge density profile and electronic band structure analysis.
KW - π-π stacking interaction
KW - Carbon nanotube
KW - Density functional theory
KW - Nucleic acid base
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U2 - 10.1007/s00894-010-0946-7
DO - 10.1007/s00894-010-0946-7
M3 - Article
C2 - 21279529
AN - SCOPUS:80255127506
SN - 1610-2940
VL - 17
SP - 2773
EP - 2780
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 11
ER -