Computational study of super cell Al-substituted single-walled carbon nanotubes as CO sensor

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• 作者：Masood Hamadanian^a ; ^b ; ^{hamadani@kashanu.ac.ir} ; Bahram Khoshnevisan^c ; Forough Kalantari Fotooh^d ; Zahra Tavangar^b
• 关键词：CO sensor ; Carbon nanotube ; Al-substituted SWCNT ; DFT ; Carbon monoxide
• 刊名：Computational Materials Science
• 出版年：2012
• 期刊代码：31_09270256
• 类别：et
• 出版时间：June, 2012
• 卷：58
• 期：Complete
• 页码：45-50
• 文件大小：521 K

摘要

Adsorption of carbon monoxide molecule (CO) on super cell Al-substituted (10, 0) single walled carbon nanotubes (Al-substituted SWCNTs) with different concentration of aluminum is investigated by using density functional computations to find out its sensing properties for the toxic CO gas. It is found that the sensing properties substantially depends on the Al concentrations, because of band structure modifications in comparison with the pristine (10, 0) SWCNT after the adsorption of CO molecule. Also, these properties are strongly dependent on the sites of the SWCNT that the CO molecule is attached. These modified nanotubes acceptable sensors for detecting the CO toxic gas.