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Free Content Electron Transport Properties of DiphenylacetyleneMolecular Wire

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The electron transport properties of diphenylacetylene molecular wires with various conformations were studied by the first-principles density functional theory (DFT) and the non-equilibriumGreen function (NEGF) technique. The electron transport properties were discussed in terms of the spatial distributions of molecular orbitals and the transmission spectra of the molecular wires under various applied voltages. The results demonstrated that with the increase of molecular torsion, the LUMO-HOMO gap increased and transmission spectrum decreased. Under the influence of applied voltage, the HOMO and LUMO tended to move to low and high potential sides of the molecule, respectively. Current -voltage calculations revealed that the planar molecule was the most conductive. With the increasing torsional angle, the molecular conductance decreased and the perpendicular molecule conductance was the worst. Quantitative relationship between molecular torsion and molecular conductance was given.
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Keywords: Diphenylacetylene; Electron transport; Molecular conformation; Molecular wire

Document Type: Research Article

Publication date: 15 August 2008

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  • Acta Physico-Chimica Sinica, founded in 1985, is sponsored by the Chinese Chemical Society and organized by the College of Chemistry and Molecular Engineering, PekingUniversity. Since 1997, Acta Physico-Chimica Sinica has been indexed in SCI of ISI (US). Acta Physico-Chimica Sinica is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and material physical chemists. Manuscripts that are essentially reporting data, applications of data, or reviews of the literature are not suitable for publication in Acta Physico-Chimica Sinica.
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