TY - JOUR
T1 - Energetics and electronic properties of twisted single-walled carbon nanotubes
AU - Kato, Koichiro
AU - Koretsune, Takashi
AU - Saito, Susumu
PY - 2012/3/29
Y1 - 2012/3/29
N2 - We perform a systematic first-principles study of energetics and electronic properties of chiral carbon nanotubes (CNTs) in the density-functional theory. It is found that chiral CNTs possess slightly twisted ground-state geometries. Moderate-diameter CNTs show twisting-dependent electronic properties well classified by their chiral indices, while the electronic structures of small-diameter CNTs possess sizable but individually different twisting dependences, leading to metal-semiconductor transitions in some CNTs. The CNT having the widest fundamental gap is predicted to be the twisted (4,3) CNT.
AB - We perform a systematic first-principles study of energetics and electronic properties of chiral carbon nanotubes (CNTs) in the density-functional theory. It is found that chiral CNTs possess slightly twisted ground-state geometries. Moderate-diameter CNTs show twisting-dependent electronic properties well classified by their chiral indices, while the electronic structures of small-diameter CNTs possess sizable but individually different twisting dependences, leading to metal-semiconductor transitions in some CNTs. The CNT having the widest fundamental gap is predicted to be the twisted (4,3) CNT.
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U2 - 10.1103/PhysRevB.85.115448
DO - 10.1103/PhysRevB.85.115448
M3 - Article
AN - SCOPUS:84859363828
VL - 85
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 11
M1 - 115448
ER -