Chemical Physics Letters, Vol.414, No.4-6, 429-433, 2005
Electronic structures of semiconducting double-walled carbon nanotubes: Important effect of interlay interaction
Electronic structures of zigzag (7, 0) @ (15, 0), (7, 0) @(18, 0), (8, 0)@(16, 0) and chiral (4, 2) @(10, 5) double-walled carbon nanotubes (DWNTs) are investigated by using first-principle calculations. The pi and pi* states of the inner (7, 0) and (4, 2) single-walled carbon nanotubes (SWNTs) exhibit a larger downward shift with respect to those of the outer (15, 0), (18, 0) and (10, 5) SWNTs. Notably, in (7, 0)@(15, 0), (8, 0)@(16, 0) and (4, 2)@(10, 5) DWNTs, the interlayer pi-pi stacking interaction causes a significant band reconstruction of the inner SWNT. (c) 2005 Elsevier B.V. All rights reserved.