Binding structure, breaking forces and conductance of Au-Octanedithiol-Au molecular junction under stretching processes: a DFT-NEGF study
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DOI: 10.1088/1361-6528/aca617
Abstract: Au-n-octanedithiol-Au molecular junction (Au-SC8S-Au) has been investigated using density functional theory combined with the nonequilibrium Green’s function approach. Theoretically calculated results are used to build the relationship between the interface binding structures and single-molecule quantum… read more here.
Keywords: conductance; octanedithiol molecular; conductance octanedithiol; molecular junction ... See more keywords