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The conductance of a benzene molecule connected to two ruthenium (Ru) electrodes through two C(H) anchoring groups is investigated using a self-consistent ab initio approach that combines the non-equilibrium Green’s function formalism with density functional theory. Our calculations demonstrate that a nearly perfect conductance with magnitude exceeding 84% of the conductance quantum G 0 can...
The electronic transport properties of two kinds of fused dithia-heterocyclic compounds, 2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b′]dithiophene (THBDT) and benzo[1,2-b:4,5-b]dithiophene (BDT), connected to gold and platinum electrodes are investigated using a self-consistent ab initio approach that combines the non-equilibrium Green’s function formalism with density functional theory. Our calculations show...
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