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Citation
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HERO ID
751960
Reference Type
Journal Article
Title
Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes
Author(s)
Rajarajeswari, M; Iyakutti, K; Kawazoe, Y
Year
2011
Is Peer Reviewed?
Yes
Journal
Journal of Molecular Modeling
ISSN:
1610-2940
EISSN:
0948-5023
Volume
17
Issue
11
Page Numbers
2773-2780
Language
English
PMID
21279529
DOI
10.1007/s00894-010-0946-7
Web of Science Id
WOS:000296301700006
Abstract
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.
Tag
Other
•
Nanoscale Carbon
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