Abstract
We summarize a theoretical study for modeling functionalization of single-wall carbon nanotubes (SWCNTs), specifically first principles density functional theory calculations, as compared to semi-empirical or simplified hierarchical methods. We focus on the assessment of the methods to be applied to obtain reliable results and gain a fundamental understanding of the diazotization and ozonolysis of SWCNTs. Computational challenges encountered are highlighted.
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Akdim, B., Kar, T., Duan, X., Pachter, R. (2004). Functionalization of Single-Wall Carbon Nanotubes: An Assessment of Computational Methods. In: Bubak, M., van Albada, G.D., Sloot, P.M.A., Dongarra, J. (eds) Computational Science - ICCS 2004. ICCS 2004. Lecture Notes in Computer Science, vol 3037. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24687-9_33
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DOI: https://doi.org/10.1007/978-3-540-24687-9_33
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