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|Title:||Ab initio study of OH-functionalized single-wall carbon nanotubes||Authors:||Pan, H.
|Issue Date:||Dec-2004||Citation:||Pan, H., Feng, Y.P., Lin, J.Y. (2004-12). Ab initio study of OH-functionalized single-wall carbon nanotubes. Physical Review B - Condensed Matter and Materials Physics 70 (24) : 1-5. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.70.245425||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.||Source Title:||Physical Review B - Condensed Matter and Materials Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/95710||ISSN:||10980121||DOI:||10.1103/PhysRevB.70.245425|
|Appears in Collections:||Staff Publications|
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