1979
DOI: 10.1098/rspa.1979.0037
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Conjugated one and two dimensional polymers

Abstract: The band structures of some existing and hypothetical one and two dimensional conjugated polymers are examined in this work. The aim is to explore how the band gap sizes and the occurrence of partially filled bands are related to unit cell constitution and the geometrical disposition of the atoms in the unit cell. Among the polymers explored are poly-acetylene, polydiacetylene, polyphenylene, polyacene, graphite, boron nitride, polynitrile, polycyanonitrile, polypyridinopyridine, paracyanogen, the C … Show more

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Cited by 396 publications
(49 citation statements)
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“…Chemical bonding results from orbital interactions that have the effect of reducing the atomic charges to some extent. The effect that this has on the electrostatic potential was estimated using extended Hiickel, tight-binding calculations of cation-substituted phyllosilicates (Hoffmann and Lipscomb, 1962;Hoffmann, 1963;Whangbo et al, 1979;Bleam and Hoffmann, 1988). The critical point is that without orbital interactions, cation substitution produces a point defect, whereas with orbital interactions, the defect is a localized charge array.…”
Section: Methodsmentioning
confidence: 99%
“…Chemical bonding results from orbital interactions that have the effect of reducing the atomic charges to some extent. The effect that this has on the electrostatic potential was estimated using extended Hiickel, tight-binding calculations of cation-substituted phyllosilicates (Hoffmann and Lipscomb, 1962;Hoffmann, 1963;Whangbo et al, 1979;Bleam and Hoffmann, 1988). The critical point is that without orbital interactions, cation substitution produces a point defect, whereas with orbital interactions, the defect is a localized charge array.…”
Section: Methodsmentioning
confidence: 99%
“…8). This can also be demonstrated with many different conjugated polymers, and even with noncarbon conjugated connectors such as in carbazidyl sesquisulphide (CN 2 S) 41 (Fig. 8).…”
mentioning
confidence: 99%
“…The combination of electrical and magnetic properties observed for 11 is typical of a Mott insulator [57][58][59], in which the unpaired spins are localized due to dominance of the Coulomb interaction U over the transfer integral t. Thus the magnetic data are well described in terms of a one dimensional S = 1/2 antiferromagnetic Heisenberg chain with J = 6.3 cm −1 ( Figure 7) [55]. The non-metallic character of the conductivity (Figure 8) would then be result of the localization of unpaired electrons due to their Coulombic repulsion as a result of the large intermolecular separation [57][58][59].…”
Section: Band Electronic Structure Of 11mentioning
confidence: 99%