A Caltech Library Service

Vacancy-mediated mechanism of nitrogen substitution in carbon nanotubes

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. doi:10.1103/PhysRevB.69.153414.

PDF - Published Version
See Usage Policy.


Use this Persistent URL to link to this item:


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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Daraio, C.0000-0001-5296-4440
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).
Funding AgencyGrant Number
Department of Energy (DOE)00-63857
NSFNIRT 0304019
NSFNIRT 0244290
Subject Keywords:carbon nanotubes; nitrogen; tight-binding calculations; chemical vapour deposition; doping; vacancies (crystal); molecular dynamics method; surface reconstruction
Issue or Number:15
Record Number:CaltechAUTHORS:SRIprb04
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5087
Deposited By: Archive Administrator
Deposited On:28 Sep 2006
Last Modified:08 Nov 2021 20:22

Repository Staff Only: item control page