

Author: Matsuura Yukihito
Publisher: Taylor & Francis Ltd
ISSN: 1542-1406
Source: Molecular Crystals and Liquid Crystals, Vol.569, Iss.1, 2012-12, pp. : 103-111
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Abstract
I examined electrical conduction in polymeric μ-cyclopentadienylelement (Cp-E) complexes of the main group elements using the nonequilibrium Green's function formalism with the density functional theory. The polymeric Cp-E complexes of group 1 elements, which had ionic Cp-E bonds, showed very low conductance. In contrast, the polymeric Cp-E complexes of groups 13 and 14 elements exhibited enhanced n-type electrical conduction when a bias was applied between the electrodes, because the delocalized electronic states of the lowest unoccupied molecular orbital were within the bias window.
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