Journal
PHYSICAL REVIEW LETTERS
Volume 104, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.104.066401
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Funding
- Direct For Mathematical & Physical Scien [0802913] Funding Source: National Science Foundation
- Directorate For Engineering [0802077] Funding Source: National Science Foundation
- Division Of Chemistry [0802913] Funding Source: National Science Foundation
- Div Of Electrical, Commun & Cyber Sys [0802077] Funding Source: National Science Foundation
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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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