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Theoretical study of the electronic structure and the totally symmetric vibrations of selected CoMoCat carbon nanotubes
Author(s) -
Kürti Jenő,
Koltai János,
Zólyomi Viktor
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200879654
Subject(s) - carbon nanotube , vibration , materials science , carbon fibers , nanotechnology , chemical physics , composite material , physics , quantum mechanics , composite number
In situ Raman spectroelectrochemical studies of CoMo‐Cat single‐walled carbon nanotubes enriched in (6,5) tubes have been carried out recently. We performed calculations on the density functional level using local density approximation for the electronic and vibrational properties of the most abundant tubes in these samples. The following chiral semiconducting tubes were investigated: (6,4), (7,3), (6,5), (9,1), (8,3) and (7,5). The calculated and the measured frequencies of the RBM and G – modes agree within several wave numbers. The calculated E 11 , E 22 transition energies ‐after 30% and 20% upscaling, respectively‐ are comparable with the experimental values. The quenching of the RBM band with p‐ and n‐doping can be interpreted within the rigid band approximation. The validity of the rigid band approximation was shown by calculating the density of states for neutral and charged tubes. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)