Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes

• Published in: The Journal of chemical physics Vol. 141; no. 17; p. 174703
• Main Authors: López-Oyama, A B, Silva-Molina, R A, Ruíz-García, J, Gámez-Corrales, R, Guirado-López, R A
• Format: Journal Article
• Language: English
• Published: United States 07.11.2014
• Subjects: Electrons; Hydroxylation; Molecular Structure; Nanotubes, Carbon - chemistry; Quantum Theory
• ISSN: 1089-7690
• DOI: 10.1063/1.4900546

We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH-MWCNT). Our MWCNTs have average diameters of ~2 nm, lengths of approximately 100-300 nm, and a hydroxyl surface coverage θ~0.1. When deposited on the air/water interface the OH-MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images show that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO-LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH-MWCNTs might have promising applications.