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Correlated, ab initio electron propagators in the study of molecular wires: Application to a single molecular bridge placed between two model leads



A correlated, ab initio electron propagator approach is tested for a model system containing 1,4-benzene-dithiolate attached to two gold or two aluminum atoms. Qualitative agreement with available experiment is achieved for the gold dithiolate system. Similar current and conductance curves obtain for both metal leads when the Fermi energy is set to −1.0 eV. A molecular orbital analysis is given for the gold dithiolate system. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007