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ISSN 2063-5346
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END/SIDE WALL FUNCTIONALIZATION OF SINGLE WALLED CARBON NANOTUBE USING MOLECULAR ORBITAL PACKAGE FOR DRUG DELIVERY PURPOSE

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Sarita Tyagi, Kajal Garg, Sunita Negi
» doi: 10.31838/ecb/2023.12.1.352

Abstract

Carbon nanotubes serve many important purposes when designed efficiently. Prior work show how single walled carbon nanotubes (SWCNT) can be used as nanomotors. There has been significant research done on SWCNTs to improvise the working of CNT as nanomotors by end/side wall functionalizing it with some external group attached to it. Our earlier study involved the use of zigzag (5, 0)@(15, 0) double walled carbon nanotube (DWCNT) end functionalized with amidogen group. In this work, we have used a (5, 5) armchair SWCNT such that a potential difference is developed on the walls of CNTs due to end/side wall functionalization. This would enhance the effectiveness of CNTs as a nanomotor. The SWCNT has been end and side wall functionalized with groups such as COOH (carboxylic acid), NH2 (amidogen) and OH (hydroxyl) groups which opens door for a comparative study between the charge variation due to end functionalization & side wall functionalization. Carbon nanotube with side wall functionalization shows a more amplified variation in the charge value as compared to end functionalized tube. The average charge of the entire CNT is enhanced due to the functionalization process and a charge spike can also be seen on the carbon atom where the functional group is attached. This type of a configuration achieved would be helpful for the application of these carbon nanotubes in the field of nanomotors which can further be used in the drug delivery purposes.

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