TY - JOUR
T1 - Theoretical modelling of the glycine radical addition to carbon nanotubes
AU - Mavrandonakis, Andreas
AU - Farantos, Stavros C.
AU - Froudakis, George E.
PY - 2006/3/1
Y1 - 2006/3/1
N2 - The addition reactions of the C-centred and the N-centred Glycine radicals to the side walls of an armchair (4,4) Single Walled Carbon Nanotube are investigated by density functional theory. It is found that the N-centred Glycine radical binds strongly to the tube, having an interaction energy of 22 kcal/mol. In contrast the C-centred radical which is 22.7 kcal/mol lower in energy than the N-centred radical, has no binding energy upon addition to the tube walls.
AB - The addition reactions of the C-centred and the N-centred Glycine radicals to the side walls of an armchair (4,4) Single Walled Carbon Nanotube are investigated by density functional theory. It is found that the N-centred Glycine radical binds strongly to the tube, having an interaction energy of 22 kcal/mol. In contrast the C-centred radical which is 22.7 kcal/mol lower in energy than the N-centred radical, has no binding energy upon addition to the tube walls.
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M3 - Article
AN - SCOPUS:33645309339
SN - 1606-5131
VL - 11
SP - 88
EP - 91
JO - Reviews on Advanced Materials Science
JF - Reviews on Advanced Materials Science
IS - 1
ER -