TY - JOUR
T1 - Glycine interaction with carbon nanotubes
T2 - An ab initio study
AU - Mavrantonakis, Andreas
AU - Farantos, Stavros C.
AU - Froudakis, George E.
PY - 2006/3/30
Y1 - 2006/3/30
N2 - The interaction of the glycine radical on the side walls of both armchair and zigzag single walled carbon nanotubes is investigated by density functional theory. It is found that the interaction potential of the N-centered glycine radical with the tubes has a minimum of 16.9 (armchair) and 20.2 (zigzag) kcal/mol with respect to the dissociation products. In contrast, the C-centered radical, which is 22.7 kcal/mol lower in energy than the N-centered radical, does not form stable complexes with both types of carbon nanotubes.
AB - The interaction of the glycine radical on the side walls of both armchair and zigzag single walled carbon nanotubes is investigated by density functional theory. It is found that the interaction potential of the N-centered glycine radical with the tubes has a minimum of 16.9 (armchair) and 20.2 (zigzag) kcal/mol with respect to the dissociation products. In contrast, the C-centered radical, which is 22.7 kcal/mol lower in energy than the N-centered radical, does not form stable complexes with both types of carbon nanotubes.
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U2 - 10.1021/jp057296l
DO - 10.1021/jp057296l
M3 - Article
C2 - 16553415
AN - SCOPUS:33645799229
SN - 1520-6106
VL - 110
SP - 6048
EP - 6050
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 12
ER -