Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices

11 May 2013

By Fernando Vázquez Luna

In this work it is presented a theoretical approach which allows one to extract the orbital contribution to the conductance of molecular electronic devices. This is achieved by calculating the scattering wave functions after the Hamiltonian matrix of the extended molecule is obtained from a self-consistent calculation that combines the nonequilibrium Green’s function formalism with density functional theory employing a finite basis of local atomic orbitals. As an example, the contribution of molecular orbitals to the conductance of a model system consisting of a 4,4-bipyridine molecule connected to two semi-infinite gold monatomic chains is explored, illustrating the capability of our approach.

Find more information on this work by Li Rui here.

Rui, L., Shimin, H., Jiaxing, Z., Zekan, Q., Ziyong, S., & Xingyu, Z. (2006). Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices. Journal Of Chemical Physics,125(19), 194113. doi:10.1063/1.2388272