Title: Physisorption of adenine DNA nucleosides on zigzag and armchair single-walled carbon nanotubes: A first-principles study
Authors: Wang, Hongming ×
Ceulemans, Arnout #
Issue Date: May-2009
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed Matter and Materials Physics vol:79 issue:19 pages:-
Article number: 193406
Abstract: Using first-principles calculations, we report the adsorption of adenine dinucleoside on single-walled carbon nanotubes (CNTs) with various diameters and chiral angles. The calculations indicate that in addition to noncovalent pi-pi interactions between the adenine base of dinucleoside and CNT, hydrogen bond interactions also develop between the sugar residue and the pi orbital of CNT. The adsorption energy for the dinucleoside is between 1.50 and 3.80 eV for different CNTs. It exhibits a pronounced and specific dependence on the CNT band gap and diameter. For semiconducting zigzag CNTs, the adsorption energy decreases with increasing band gap. For armchair CNTs the adsorption energy increases with increasing diameter.
ISSN: 2469-9950
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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