2004/05/10 by Eric Chang, Eric K. Chang, Giovanni Bussi +2 · 286 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Carbon Nanotubes in Composites #Carbon nanotube #Condensed matter physics #Exciton #Fullerene Chemistry and Applications #Materials science #Mechanical and Optical Resonators #Molecular physics #Molecule #Nanotechnology #Physics #Quantum mechanics #Symmetry (geometry) #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.92.196401
published in Physical Review Letters 92(19), 196401 (American Physical Society) · 4 pages, 1 LaTex file + 4 eps figures
arxiv created 2004/05/10 · openalex publication_date 2004/05/12 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The optical absorption spectrum of the carbon (4,2) nanotube is computed using an ab initio many-body approach which takes into account excitonic effects. We develop a new method involving a local basis set which is symmetric with respect to the screw-symmetry of the tube. Such a method has the advantages of scaling faster than plane-wave methods and allowing for a precise determination of the symmetry character of the single-particle states, two-particle excitations, and selection rules. The binding energy of the lowest, optically active states is approximately 0.8 eV. The corresponding exciton wave functions are delocalized along the circumference of the tube and localized in the direction of the tube axis.