Electronic and Optical Properties of Single-Walled Carbon Nanotube Functionalized by CH₃COOH

Abstract:

Organic functionalization of carbon nanotubes (CNTs) plays very important role in the development of electrochemical biosensors. In this study, pristine (5,5) carbon nanotube was functionalized by Ethanoic Acid (CH₃COOH) using First Principles Density Functional Theory (DFT). It was found that the encapsulation of CH₃COOH into the (5,5) CNT is endothermic due to the small diameter of the tube. However, interacting it outside the sidewall of the tube gives an exothermic process indicating a stable geometry. Accordingly, additional electronic bands and peaks are observed in the electronic structures of the functionalized CNT. Further, it was shown that that the p orbitals of the oxygen atoms and carbon atoms of the acid are the main contributors of the additional peaks in the valence and conduction regions, respectively. Finally, there were observed optical transitions in the functionalized CNT caused by the hybridization of the armchair CNT. Evidently, this study provided insights on more potential applications of carbon nanotubes as biosensors.

• Periodical: Nano Hybrids and Composites (Volume 40)
• Pages: 25-33
• DOI: https://doi.org/10.4028/p-I3oNUx
• Online since: July 2023
• Authors: Alvanh Alem G. Pido*, Norodin A. Rangaig, Art Anthony Z. Munio, Rayno Vic B. Janayon, Leo Cristobal C. Ambolode II
• Keywords: Biosensors, Carbon Nanotubes, Electronic Structures, Ethanoic Acid, Functionalization, Optical Transitions

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