Ab initio calculations of dimensional and adsorbate effects on the workfunction of single-walled carbon nanotube

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27458

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Title:	Ab initio calculations of dimensional and adsorbate effects on the workfunction of single-walled carbon nanotube
Authors:	Chen, Chun-wei;Lee, Ming-hsien
Contributors:	淡江大學物理學系
Keywords:	Carbon nanotube;Filed emission;Workfunction;Simulation
Date:	2003-03
Issue Date:	2009-12-31 10:10:03 (UTC+8)
Publisher:	Elsevier
Abstract:	The workfunctions of single-walled carbon nanotubes (SWNTs) with various geometries and adsorbates have been calculated by the ab initio plane-wave, pseudopotential method. The infinitely-long, capped, open-ended, and close-ended nanotubes show the workfunctions of 4.73, 4.8, 4.43 and 3.75 eV, respectively, and these results exhibit a good agreement with experiments. The effects of participation of foreign adsorbates on the nanotube surface both physically and chemically on the variations of workfunctions have also been studied. In the physisorption process, the electrostatic interaction between adsorbates and nanotubes leads to surface charge redistribution and to workfunction variations. In the chemisorption process, various values in workfunction can be understood in terms of the surface dipole of the terminated bond.
Relation:	Diamond and Related Materials 12(3-7), pp.565-571
DOI:	10.1016/S0925-9635(02)00224-8
Appears in Collections:	[物理學系暨研究所] 期刊論文

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