Premium
Energy gap of alternant carbon nanotubes
Author(s) -
Tyutyulkov Nikolai,
Dietz Fritz,
Baumgarten Martin,
Müllen Klaus
Publication year - 1995
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1995.040040511
Subject(s) - carbon nanotube , band gap , materials science , ribbon , semiconductor , spectral line , electron , planar , molecular physics , ground state , condensed matter physics , atomic physics , nanotechnology , chemistry , optoelectronics , physics , composite material , quantum mechanics , computer graphics (images) , computer science
The energy spectra of two types of non‐helical carbon nanotubes are investigated theoretically. It is shown that either the topological or the correlational contributions determine the width of the band gap. In some cases (for nanotubes with diameter < 1 nm) the electron correlation changes qualitatively the results for the width of the energy gap Δ E : if in the one‐electron approximation the band width Δ E = 0, the contribution of the electron correlation becomes dominant and increases the band gap Δ E > 0. At small diameter of the nanotubes ( D > 1 nm) the ground state of the tubes corresponds to semiconductors with moderate or narrow energy gap, while at D > 1 nm Δ E decreases monotonously. The energy spectra of the planar ribbon polymers are compared with those of the iso‐electronic nanotubes.