Srivastava, Deepak and Menon, Maghu and Daraio, C. and Jin, S. and Sadanadan, Bindu and Rao, Apparao M. (2004) Vacancy-mediated mechanism of nitrogen substitution in carbon nanotubes. Physical Review B, 69 (15). Art. No. 153414. ISSN 0163-1829 http://resolver.caltech.edu/CaltechAUTHORS:SRIprb04
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Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented on nitrogen-doped multiwalled nanotubes with [approximate]5 at. % nitrogen prepared by the thermal chemical vapor deposition process.
|Additional Information:||©2004 The American Physical Society (Received 18 February 2004; published 30 April 2004) D.S. is supported by NASA Contract No. DTTS59-99-D-00437 to CSC. M.M. gratefully acknowledges grant support from NSF (Grant No. ITR-0221916), U.S. DOE (Grant No. 00-63857), NASA (Grant No. 02-65679), and KSTC (Grant No. 03-66986). A.M.R. gratefully acknowledges support under grants through NASA Ames Research Center and NSF (ERC EEC-9731680 and NIRT 0304019 and 0244290).|
|Subject Keywords:||carbon nanotubes; nitrogen; tight-binding calculations; chemical vapour deposition; doping; vacancies (crystal); molecular dynamics method; surface reconstruction|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Archive Administrator|
|Deposited On:||28 Sep 2006|
|Last Modified:||26 Dec 2012 09:03|
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