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Updated: Jun 14, 2026

Synthesis and Functionalization of Nitrogen-doped Carbon Nanotube Cups with Gold Nanoparticles as Cork Stoppers
Published on: May 13, 2013
Atomistic oxidation mechanism of a carbon nanotube in nitric acid
Yosuke Kanai1, Vaikunth R Khalap, Philip G Collins
1Berkeley Nanosciences and Nanoengineering Institute, University of California-Berkeley, Berkeley, California 94720, USA.
Abstract:
Motivated by recent experiments, we investigate how NO3-SWNT interactions become energetically favorable with varying oxidation state of a single-walled carbon nanotube (SWNT) using first-principles calculations. Chemisorption becomes less endothermic with respect to physisorption when the SWNT oxidation state is elevated. Importantly, the dissociative incorporation of an oxygen atom into the SWNT sidewall becomes highly favorable when the SWNT oxidation state is elevated from electron density depletion in the vicinity, as caused experimentally using electrochemical potential. The elevation of the SWNT oxidation state through accumulating local charge transfer from the surrounding molecules does not have the same effect. Our investigation reveals the crucial effects of the SWNT oxidation state in understanding the molecule-SWNT interaction.
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