Ab initio study of OH-functionalized single-wall carbon nanotubes
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Abstract
The effects of the OH group on the electronic and optical properties of single-wall carbon nanotubes were investigated using first principles electronic structure calculations. Our results confirm band-gap reduction of semiconductor carbon nanotubes up on addition of the OH group. An additional energy level emerges near the Fermi level, which is due to coupling between one p orbital of the oxygen with the big π bond of the nanotube. Analysis of loss function showed that the plasmon excitation shifts to lower frequency. © 2004 The American Physical Society.
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Physical Review B - Condensed Matter and Materials Physics
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Date
2004-12
DOI
10.1103/PhysRevB.70.245425
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Article