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

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题名:	Ab initio calculations of dimensional and adsorbate effects on the workfunction of single-walled carbon nanotube
作者:	Chen, Chun-wei;Lee, Ming-hsien
贡献者:	淡江大學物理學系
关键词:	Carbon nanotube;Filed emission;Workfunction;Simulation
日期:	2003-03
上传时间:	2009-12-31 10:10:03 (UTC+8)
出版者:	Elsevier
摘要:	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.
關聯:	Diamond and Related Materials 12(3-7), pp.565-571
DOI:	10.1016/S0925-9635(02)00224-8
显示于类别:	[物理學系暨研究所] 期刊論文

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