TY - JOUR
T1 - Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube
AU - Barone, Verónica
AU - Heyd, Jochen
AU - Scuseria, Gustavo E.
N1 - Funding Information:
This work was supported by the Nanoscale Science and Engineering Initiative of the National Science Foundation under NSF Award Nos. EEC-0118007, NSF-CHE9982156, and the Welch Foundation.
PY - 2004/5/11
Y1 - 2004/5/11
N2 - We present a detailed investigation of the effect of oxygen chemisorption on the band gap of both a zigzag (10,0) and a chiral (8,4) single-walled carbon nanotube (SWNT) by means of density functional theory (DFT). The chemisorption of an oxygen atom leads to the formation of epoxy or ether structures in several possible sites of the outer wall. In the (10,0) nanotube, oxidation at the two possible sites drastically decreases the energy band gap. In the chiral (8,4) nanotube, the band gap remains almost constant upon oxidation at two of the three available sites and decreases considerably for the third site.
AB - We present a detailed investigation of the effect of oxygen chemisorption on the band gap of both a zigzag (10,0) and a chiral (8,4) single-walled carbon nanotube (SWNT) by means of density functional theory (DFT). The chemisorption of an oxygen atom leads to the formation of epoxy or ether structures in several possible sites of the outer wall. In the (10,0) nanotube, oxidation at the two possible sites drastically decreases the energy band gap. In the chiral (8,4) nanotube, the band gap remains almost constant upon oxidation at two of the three available sites and decreases considerably for the third site.
UR - http://www.scopus.com/inward/record.url?scp=2342440020&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.03.106
DO - 10.1016/j.cplett.2004.03.106
M3 - Article
AN - SCOPUS:2342440020
SN - 0009-2614
VL - 389
SP - 289
EP - 292
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -