TY - JOUR
T1 - Theoretical study of the electronic properties of narrow single-walled carbon nanotubes
T2 - Beyond the local density approximation
AU - Barone, Verónica
AU - Scuseria, Gustavo E.
PY - 2004/12/1
Y1 - 2004/12/1
N2 - In this work we present a systematic density functional theory study of the electronic properties of single-walled carbon nanotubes (SWNT) with diameters ranging from 3 to 5 Å. In this work meta-generalized-gradient approximation, hybrid, and screened exchange hybrid functionals are utilized to compute energy band gaps in these narrow SWNT. Our calculations using hybrid functionals show that the only true exceptions to the zone folding predictions are the (4,0) and (5,0) SWNT. The remaining chiral SWNT are semiconducting with band gaps that can be as large as 1.7 eV. However, the calculated energy band gaps are significantly smaller than those predicted by the zone folding scheme. This difference is primarily attributed to the σ-π hybridization present in such narrow SWNT.
AB - In this work we present a systematic density functional theory study of the electronic properties of single-walled carbon nanotubes (SWNT) with diameters ranging from 3 to 5 Å. In this work meta-generalized-gradient approximation, hybrid, and screened exchange hybrid functionals are utilized to compute energy band gaps in these narrow SWNT. Our calculations using hybrid functionals show that the only true exceptions to the zone folding predictions are the (4,0) and (5,0) SWNT. The remaining chiral SWNT are semiconducting with band gaps that can be as large as 1.7 eV. However, the calculated energy band gaps are significantly smaller than those predicted by the zone folding scheme. This difference is primarily attributed to the σ-π hybridization present in such narrow SWNT.
UR - http://www.scopus.com/inward/record.url?scp=10844298023&partnerID=8YFLogxK
U2 - 10.1063/1.1810132
DO - 10.1063/1.1810132
M3 - Article
AN - SCOPUS:10844298023
VL - 121
SP - 10376
EP - 10379
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 21
ER -