Exploring the effect of metal electrodes and the transport properties of 4,4′-Di-prop-1-ynyl-biphenyl molecular nanowire using quantum chemical calculation and charge density study

► Charge density analysis has been carried out on DPBP molecule to understand the effect of metal atoms and electric fields. ► The positive Laplacian of AuS and PtS bonds indicate the closed-shell type interaction. ► The applied electric fields altered the conformation and the electronic energy levels of molecule. ► The I-V characteristics show, the conductivity of Pt substituted molecule is higher than Au substituted molecule.