Parity law of the singlet-triplet gap in graphitic ribbons |
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| Authors: | M Al Hajj F Alet S Capponi M B Lepetit J-P Malrieu S Todo |
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| Institution: | (1) Laboratoire de Chimie et Physique Quantique, IRSAMC/UMR5626, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex 4, France;(2) Laboratoire de Physique Théorique, IRSAMC/UMR5152, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex 4, France;(3) CRISMAT, 6 Bd Maréchal Juin, 14050 Caen Cedex, France;(4) Department of Applied Physics, University of Tokyo, Tokyo 113-8656, Japan |
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| Abstract: | This work explores the possibility to transfer the parity law of the singlet-triplet gap established for square ladders
(gapped for even number of legs, gapless for odd number of legs) to fused polyacenic 1-D systems, i.e., graphite ribbons.
Qualitative arguments are presented in favor of a gapped character when the
number nω of benzene rings along the ribbon width is odd.
A series of numerical calculations (quantitative mapping on spin 1/2 chains, renormalized excitonic treatments and
Quantum Monte Carlo) confirms the parity law and the gapless character of the ribbon for even nω. |
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| Keywords: | 71 10 -W Theories and models of many-electron systems 71 15 Nc Total energy and cohesive energy calculations 75 10 Jm Quantized spin models |
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