Russian Journal of Physical Chemistry A, volume 86, issue 8, pages 1261-1267
Potential magnetic properties of nanotubes (n, 0) with Klein and Fujita edges
Publication type: Journal Article
Publication date: 2012-06-29
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.7
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
Analytical solutions for localized states of zigzag-type nanotube (NT) fragments with various combinations of Klein and Fujita borders are considered using the Hückel approach. It is shown that the equations for determining molecular orbitals (MOs) in systems with two Klein edges are similar to equations for systems with two Fujita edges. An analytical formula for the energies of all π MOs is obtained for systems that have a Klein edge on one side and a Fujita edge on the other. It is established that these systems have n orbitals with energy α that are localized on the Fujita and Klein edges in dependence on the MO symmetry. The degeneracy of edge orbitals indicates that there is a tendency toward single occupancy of them and to the appearance of spin (magnetic) properties. In addition, the energies of the states of different multiplicity for NT fragments (8, 0) are calculated using the CASSCF approach. It is shown that the ground state has a multiplicity of 9, as was also indicated by estimates obtained using the density functional method (B3LYP). It is concluded that zigzag-type NTs with asymmetric edges have a tendency to exhibit spin properties. It is noted that the construction of nanoscale magnetic materials based on them is very promising.
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Luhavaya H. M. et al. Potential magnetic properties of nanotubes (n, 0) with Klein and Fujita edges // Russian Journal of Physical Chemistry A. 2012. Vol. 86. No. 8. pp. 1261-1267.
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Luhavaya H. M., Pavlov M. V., Ermilov A., Stepanov N. Potential magnetic properties of nanotubes (n, 0) with Klein and Fujita edges // Russian Journal of Physical Chemistry A. 2012. Vol. 86. No. 8. pp. 1261-1267.
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TY - JOUR
DO - 10.1134/S003602441207014X
UR - https://doi.org/10.1134%2FS003602441207014X
TI - Potential magnetic properties of nanotubes (n, 0) with Klein and Fujita edges
T2 - Russian Journal of Physical Chemistry A
AU - Luhavaya, H M
AU - Pavlov, M V
AU - Ermilov, A.Yu.
AU - Stepanov, N.F.
PY - 2012
DA - 2012/06/29 00:00:00
PB - Pleiades Publishing
SP - 1261-1267
IS - 8
VL - 86
SN - 0036-0244
SN - 1531-863X
ER -
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@article{2012_Luhavaya,
author = {H M Luhavaya and M V Pavlov and A.Yu. Ermilov and N.F. Stepanov},
title = {Potential magnetic properties of nanotubes (n, 0) with Klein and Fujita edges},
journal = {Russian Journal of Physical Chemistry A},
year = {2012},
volume = {86},
publisher = {Pleiades Publishing},
month = {jun},
url = {https://doi.org/10.1134%2FS003602441207014X},
number = {8},
pages = {1261--1267},
doi = {10.1134/S003602441207014X}
}
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Luhavaya, H. M., et al. “Potential magnetic properties of nanotubes (n, 0) with Klein and Fujita edges.” Russian Journal of Physical Chemistry A, vol. 86, no. 8, Jun. 2012, pp. 1261-1267. https://doi.org/10.1134%2FS003602441207014X.
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