Article ID Journal Published Year Pages File Type
6877660 Journal of Molecular Graphics and Modelling 2015 36 Pages PDF
Abstract

- We model pristine armchair (5, 5) single wall nanotube (SWCNT).
- We model SWCNT - CO, NO, N2, H, and O2 adducts.
- We examine changes in structural, IR/Raman and NMR parameters due to functionalization.
- Functionalization affects the DFT simulated IR/Raman and NMR spectra.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment
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