Dependence of workfunction on the geometries of single-walled carbon nanotubes

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Title:	Dependence of workfunction on the geometries of single-walled carbon nanotubes
Authors:	Chen, Chun-wei;Lee, Ming-hsien
Contributors:	淡江大學物理學系
Keywords:	electrical;magnetic and optical Surfaces;interfaces and thin films;Nanoscale science and low-D systems
Date:	2004-05
Issue Date:	2009-12-31 10:38:16 (UTC+8)
Publisher:	Institute of Physics (IOP)
Abstract:	The effective workfunctions of single-walled carbon nanotubes of armchair (5,5) and zigzag (9,0) with various geometries have been calculated by first-principles calculations. The results show that the capped and H-terminated zigzag (9,0) carbon nanotubes exhibit a lower workfunction value than the armchair (5,5) nanotubes with a similar diameter. The open-ended (without H termination) (5,5) nanotube, on the other hand, shows a lower workfunction than the open-ended (9,0) structure. The former exhibits a significant formation of triple bonds at its mouth part after relaxation, which reduces the surface dipole and lowers its workfunction, the latter exhibits a higher density of unsaturated dangling bonds, raising its surface dipole and giving a higher value of workfunction.
Relation:	Nanotechnology 15(5), pp.480-484
DOI:	10.1088/0957-4484/15/5/013
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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