LDA and tight-binding: Total energy calculations of polyparaphenylene

A simple tight-binding model is presented and used to calculate the conformation and electronic structure of a single chain polyparaphenylene (PPP). A torsional angle of 52.5 ° is obtained by considering the conjugation of pz orbitals on the carbon atoms and the Coulomb repulsion between neighboring...

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Bibliographic Details
Published in:Computational materials science 1998-02, Vol.10 (1-4), p.362-367
Main Authors: Miao, M.S., Van Doren, V.E., Van Camp, P.E., Straub, G.
Format: Article
Language:English
Subjects:
Applied sciences
Band structure
Electrical, magnetic and optical properties
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Polyparaphenylene (PPP)
Properties and characterization
Tight binding
Torsion angle
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Summary:A simple tight-binding model is presented and used to calculate the conformation and electronic structure of a single chain polyparaphenylene (PPP). A torsional angle of 52.5 ° is obtained by considering the conjugation of pz orbitals on the carbon atoms and the Coulomb repulsion between neighboring hydrogen atoms. The characteristics of the filled and the unfilled π bands are calculated by solving the pz-submatrix only at symmetry points in the Brillouin zone. The variations in these band characteristics versus the geometry parameters are discussed in detail and the results are confirmed by a full potential LDA calculation with a Ceperley—Alder term for the correlation energy.
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(97)00188-2