Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube : an ab initio study
Du, A. J. & Smith, S. C. (2006) Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube : an ab initio study. Molecular Simulation, 32(15), pp. 1213-1217.
In this work, ab initio density functional theory (DFT) calculations are performed to study the structural and electronic properties of diazonium reagent functionalized (4, 4) single-walled carbon nanotube (SWCNT). We find the aryl group covalently bonds with SWCNT and prefers to be perpendicular to the side wall of nanotube. It has a rotational barrier of 0.35 eV around the formed aryl-tube bond axis and should be thermodynamically stable at room temperature. Additionally, new peaks appeared around the Fermi energy in the density of state (DOS) due to the weak band dispersion. Increasing of the coverage of the functional group will result in significant upshift of the Fermi level.
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|Item Type:||Journal Article|
|Keywords:||structural properties, electronic properties, diazonium, carbon nanotube|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2006 Taylor & Francis Ltd.|
|Deposited On:||08 Jul 2013 03:58|
|Last Modified:||29 Jul 2013 23:28|
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