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In our theoretical study in which we combine a nonequilibrium Green'sfunction (NEGF) approach with density functional theory (DFT) we investigatebranched compounds containing Ru or Os metal complexes in two branches, whichdue to their identical or different metal centers are symmetric or asymmetric.In these compounds the metal atoms are connected to pyridyl anchor groups viaacetylenic and phenyl spacer groups in a meta-connection. We find there is nodestructive quantum interference (DQI) feature in the transmission functionnear the Fermi level for the investigated molecules regardless of theirsymmetry, neither in their neutral states nor in their charged states. We mapthe structural characteristics of the range of molecules onto a simplifiedtight-binding model in order to identify the main differences between themolecules in this study and previously investigated ferrocene compounds inorder to clarify the structural sources for DQI, which we found for the latterbut not for the former. We also find that local charging on one of the branchesonly changes the conductance by about one order of magnitude which we explainin terms of the spatial distributions and charge-induced energy shifts of therelevant molecular orbitals for the branched compounds.

physical review. b./physical review. b

A Density Functional Theory Based Electron Transport Study of Coherent  Tunneling Through Cyclic Molecules Containing Ru and Os as Redox Active  Centers