The interaction of deep eutectic solvents with pristine carbon nanotubes and their associated defects: A density functional theory study

Hamid Reza Ghenaatian,Mehdi Shakourian-Fard,Ganesh Kamath,John F. Trant,Farouq S. Mjalli

Journal of Molecular Liquids（2022）

引用 7|浏览3

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摘要

•Stone-Wales defects lead to higher adsorption energies of DES.•The adsorption energy increases with an increase in the volume of DESs.•EDA results indicate that adsorption mostly occurs due to dispersion interactions.•DES adsorption has a very marginal effect on the optical response of the nanotubes.

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关键词

Carbon nanotube (CNT),Stone-Wales defects,Double-vacancy defects,Deep eutectic solvents,Noncovalent interaction,DFT

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