Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube : an ab initio study
Data(s) |
2006
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Resumo |
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. |
Identificador | |
Publicador |
Taylor & Francis Ltd. |
Relação |
DOI:10.1080/08927020601071773 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. |
Direitos |
Copyright 2006 Taylor & Francis Ltd. |
Fonte |
School of Chemistry, Physics & Mechanical Engineering; Science & Engineering Faculty |
Palavras-Chave | #structural properties #electronic properties #diazonium #carbon nanotube |
Tipo |
Journal Article |