Russian Journal of Physical Chemistry A, volume 84, issue 10, pages 1759-1766
Tamm states in zigzag carbon nanotubes: Analytic estimates in the Hückel approximation
Publication type: Journal Article
Publication date: 2010-01-01
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.7
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
The frontier molecular orbitals of [Cn]q hydrocarbons, fragments of (n, 0) nanotubes, were considered. Asymptotic estimates for two different sets of frontier molecular orbitals were obtained in the Hückel approximation. The problem was shown to be equivalent to the search for model polyene levels with alternating resonance parameters (β and β′ = γβ). The γ parameter was determined by the symmetry type of molecular orbitals and took on values from 0 to 2. The problem was reduced to an analysis of a regular linear polyene with a modified terminal atom by taking alternant symmetry into account. The states of the system were classified according to quasi-momentum Θ values, which could be complex. Solutions with a complex Θ value were localized at tube ends and could be interpreted as Tamm states. The criterion of the appearance of Tamm solutions for the problem under consideration was formulated, γ < 1 − 1/(q + 2). The conclusion was drawn that these states for an arbitrary [Cn]q fragment lied close to the Fermi level, and their energies were described by the asymptotic equation α ± βρ(q + 1). Delocalized levels were always situated farther from the Fermi level than Tamm states.
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Russian Journal of Physical Chemistry A
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Russian Journal of Physical Chemistry A
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Pleiades Publishing
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Pleiades Publishing
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Pavlov M. V., Balashov A. M., Ermilov A. Tamm states in zigzag carbon nanotubes: Analytic estimates in the Hückel approximation // Russian Journal of Physical Chemistry A. 2010. Vol. 84. No. 10. pp. 1759-1766.
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Pavlov M. V., Balashov A. M., Ermilov A. Tamm states in zigzag carbon nanotubes: Analytic estimates in the Hückel approximation // Russian Journal of Physical Chemistry A. 2010. Vol. 84. No. 10. pp. 1759-1766.
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TY - JOUR
DO - 10.1134/S0036024410100134
UR - https://doi.org/10.1134%2FS0036024410100134
TI - Tamm states in zigzag carbon nanotubes: Analytic estimates in the Hückel approximation
T2 - Russian Journal of Physical Chemistry A
AU - Pavlov, M V
AU - Balashov, A M
AU - Ermilov, A.Yu.
PY - 2010
DA - 2010/01/01 00:00:00
PB - Pleiades Publishing
SP - 1759-1766
IS - 10
VL - 84
SN - 0036-0244
SN - 1531-863X
ER -
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@article{2010_Pavlov,
author = {M V Pavlov and A M Balashov and A.Yu. Ermilov},
title = {Tamm states in zigzag carbon nanotubes: Analytic estimates in the Hückel approximation},
journal = {Russian Journal of Physical Chemistry A},
year = {2010},
volume = {84},
publisher = {Pleiades Publishing},
month = {jan},
url = {https://doi.org/10.1134%2FS0036024410100134},
number = {10},
pages = {1759--1766},
doi = {10.1134/S0036024410100134}
}
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Pavlov, M. V., et al. “Tamm states in zigzag carbon nanotubes: Analytic estimates in the Hückel approximation.” Russian Journal of Physical Chemistry A, vol. 84, no. 10, Jan. 2010, pp. 1759-1766. https://doi.org/10.1134%2FS0036024410100134.
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