Effects of hole doping on selectivity of naphthalene towards single-wall carbon nanotubes

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• 作者：Dan Wang ; Jing Lu ; Lin Lai ; Ming Ni ; Wai Ning Mei ; Guangping Li ; Shigeru Nagase ; Yutaka Maeda ; Takeshi Akasaka ; Zhengxiang Gao ; Yunsong Zhou
• 关键词：Single-wall carbon nanotube ; Selectivity ; Hole doping
• 刊名：Computational Materials Science
• 出版年：2007
• 期刊代码：31_09270256
• 类别：et
• 出版时间：September 2007
• 卷：40
• 期：3
• 页码：354-358
• 文件大小：978 K

摘要

Using first principle calculations, we find that hole doping remarkably enhances adsorption strength of naphthalene on single-wall carbon nanotubes (SWNTs). The enhancement in adsorption strength is more significant for the larger-sized SWNTs, and the adsorption of naphthalene on the larger-sized (10,0) SWNTs becomes stronger than that on the smaller-sized (5,5) SWNTs at a higher doping level. However, the enhancement in adsorption strength appears insensitive to the electronic structure of SWNTs. For similar-sized SWNTs, hole doping does not reverse the selective adsorption of naphthalene towards metallic SWNTs versus their semiconducting counterparts. This is in sharp contrast to NH₂CH₃ adsorption, where hole doping can reverse the selectivity of NH₂CH₃ towards metallic SWNTs versus similar-sized semiconducting SWNTs.