@article {LI:2008:1000-6818:1445,
title = "Electron Transport Properties of DiphenylacetyleneMolecular Wire",
journal = "Acta Physico-Chimica Sinica",
parent_itemid = "infobike://apcs/apcs",
publishercode ="apcs",
year = "2008",
volume = "24",
number = "8",
publication date ="2008-08-15T00:00:00",
pages = "1445-1450",
itemtype = "ARTICLE",
issn = "1000-6818",
eissn = "1872-1508",
url = "https://www.ingentaconnect.com/content/apcs/apcs/2008/00000024/00000008/art00021",
keyword = "Electron transport, Molecular conformation, Molecular wire, Diphenylacetylene",
author = "LI, Yan-Wei and YAO, Jin-Huan and YANG, Chuan-Lu",
abstract = "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.",
}