Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/40348
Title: Investigating the preservation of π–conjugation in covalently functionalized carbon nanotubes through first principles simulations
Keywords: Carbon nanotubes
Molecule
X-ray absorption near-edge structure
Nanotubos de carbono
Moléculas
Issue Date: 2019
Publisher: American Institute of Physics (AIP)
Citation: OLIVEIRA, I. S. S. de et al. Investigating the preservation of π–conjugation in covalently functionalized carbon nanotubes through first principles simulations. The Journal of Chemical Physics, New York, v. 150, 2019. doi: 10.1063/1.5093322
Abstract: We performed a theoretical investigation of single-walled carbon nanotubes (CNTs) functionalized with triazine molecules. Upon adsorption, the influence of the molecule orientation on the CNTs’ electronic properties is examined by combining first-principles density functional theory calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) at the C K-edge. Our calculations show that the electronic properties of functionalized CNTs can preserve the same features of pristine CNTs, for both semiconductor and metallic CNTs, depending on the orientation of the covalently bonded molecule. For that configuration, we observe a breakage of the CNT C–C bond at the molecule adsorption site. Moreover, the XANES spectra reveal that sp2 bonding hybridization is preserved along the CNT network. On the other hand, the electronic properties of pristine CNTs are no longer preserved for adsorbed molecule orientations resulting in intact C–C bond at the adsorption site. In this case, the XANES spectra indicate that the molecule-CNT interactions result in sp3 hybridization. Our findings help to elucidate whether π-conjugation is preserved in functionalized CNTs, demonstrating that calculations of XANES spectra are a powerful tool to resolve such systems.
URI: https://aip.scitation.org/doi/10.1063/1.5093322
http://repositorio.ufla.br/jspui/handle/1/40348
Appears in Collections:DFI - Artigos publicados em periódicos

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.