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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 56305.0, MPI für Polymerforschung / MPI Polymerforschung
Is 2D graphite an ultimate large hydrocarbon? III. Structure and energy spectra of large polybenzenoid hydrocarbons with different edge structures
Authors:Tyutyulkov, N.; Müllen, Klaus; Baumgarten, Martin; Ivanova, A.; Tadjer, A.
Language:English
Date of Publication (YYYY-MM-DD):2003-08-08
Title of Journal:Synthetic Metals
Journal Abbrev.:Synth. Met.
Volume:139
Issue / Number:1
Start Page:99
End Page:107
Review Status:not specified
Audience:Not Specified
Abstract / Description:The structure and energy spectra of very large polybenzenoid alternant hydrocarbons (with up to N~103 C-atoms) with different edge structures and defects were investigated theoretically. In all the cases, the calculated values of the energy gap width tend monotonically to a value different from zero when the electron correlation is taken into account.Typical surface (Tamm) states. namely non-bonding MOs, appear in the cases of non-Kekule, open-shell hydrocarbons featuring point defects with a definite topology. The electrons occupying the non-bonding MOs are ferromagnetically coupled. These hydrocarbons are in fact polyradicals with a substantial value of the specific π-electron energy, which determines their relative stability. (C) 2003 Published by Elsevier Science B.V.
Free Keywords:graphite, defects, molecular simulation, electronic structure, energy spectra
Comment of the Author/Creator:Date: 2003, AUG 8
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:Inst Phys & Theoret Chem, D-04103 Leipzig, Germany.; Univ Sofia, Fac Chem, Dept Chem Phys, BG-1126 Sofia, Bulgaria.
Identifiers:ISI:000184592400014 [ID No:1]
ISSN:0379-6779 [ID No:2]
LOCALID:P-03-144
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