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It is often intriguing experimentally to take stock of how conformationalchanges in the device configuration may impact the overall charge transportbehavior of single-molecule junctions. Based on the allied approach of densityfunctional theory and non-equilibrium Green's function formalism, we explorehere the effect of junction heterogeneity on inelastic charge transport invarious metal-string based single-molecule devices. The constituent activeelements being sensitive to the resonant levels, transition metal centers arefound to influence stretching, bending, and torsional excitation modes, whilerocking and scissoring modes are controlled largely by the axial ligands. Forcertain molecular conformations and electrode orientations, phonon-assistedquantum interference effect may crop up, leading to the suppression of higherwavenumber vibrational modes. The resulting inelastic spectra are likely totake the shape of dominant Fano resonance or anti-resonance, depending onwhether phonons are emitted or absorbed. Such nanoscale quantum interferenceeffect is manifested especially in those metal-string molecular junctions forwhich the energy gap (between localized and delocalized virtual states) lieswell within the optical phonon energies ($\Delta{E}_{|HOMO-LUMO|} <$ 40 meV).It also turns out that single molecular shot noise can exhibit nearlyPoissonian behavior if the inter-channel tunneling through frontier orbitals isaccompanied by phonon absorption or emission following a slow relaxationprocess. Our results thus suggest that charge transport properties acrossmetal-string complexes can be potentially tuned by selective architecture ofthe metal centers and also, by preferred orientation of nanoscale electrodes ina bid to build up molecular devices with desirable controllability.

Conformation Controllable Inelastic Charge Transport and Shot Noise Behavior in Metal-String Single Molecular Devices