TY - JOUR
T1 - Influence of point defects on the free-radical scavenging capability of single-walled carbon nanotubes
AU - Galano, Annia
AU - Francisco-Marquez, Misaela
AU - Martínez, Ana
PY - 2010/5/13
Y1 - 2010/5/13
N2 - The effect of point defects on the free-radical scavenging activity of armchair and zigzag single-walled carbon nanotubes (SWCNTs), through a radical adduct formation mechanism, has been studied using density functional theory calculations. SWCNTs with different vacancy (V), adatom (AA), and Stone-Wales (SW) defects have been considered, as well as their pristine partners. All the studied reactions were found to be significantly exothermic and exergonic, which supports their viability. The presence of point defects in the carbon lattice of SWCNTs is predicted to increase their free-radical scavenging activity. The AA and V point defects, involving C atoms with dangling bonds, are expected to cause a larger increase on the SWCNTs' reactivity toward free radicals than the SW and vacancy defects without C atoms with dangling bonds. The studied Stone-Wales point defect shows the largest site-dependent effect on the free-radical scavenging activity of SWCNTs. The presence of nonpolar environments is not expected to change the proposed trends. Characteristic infrared bands in the 3300 and 900-1100 cm-1 regions have been assigned to the νO-H and νC-O vibrations of the OH radical adducts.
AB - The effect of point defects on the free-radical scavenging activity of armchair and zigzag single-walled carbon nanotubes (SWCNTs), through a radical adduct formation mechanism, has been studied using density functional theory calculations. SWCNTs with different vacancy (V), adatom (AA), and Stone-Wales (SW) defects have been considered, as well as their pristine partners. All the studied reactions were found to be significantly exothermic and exergonic, which supports their viability. The presence of point defects in the carbon lattice of SWCNTs is predicted to increase their free-radical scavenging activity. The AA and V point defects, involving C atoms with dangling bonds, are expected to cause a larger increase on the SWCNTs' reactivity toward free radicals than the SW and vacancy defects without C atoms with dangling bonds. The studied Stone-Wales point defect shows the largest site-dependent effect on the free-radical scavenging activity of SWCNTs. The presence of nonpolar environments is not expected to change the proposed trends. Characteristic infrared bands in the 3300 and 900-1100 cm-1 regions have been assigned to the νO-H and νC-O vibrations of the OH radical adducts.
UR - http://www.scopus.com/inward/record.url?scp=77952057945&partnerID=8YFLogxK
U2 - 10.1021/jp101544u
DO - 10.1021/jp101544u
M3 - Artículo
SN - 1932-7447
VL - 114
SP - 8302
EP - 8308
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 18
ER -