Single and double valence configuration interactions for recovering the exponential decay law while tunneling through a molecular wire

Mathilde Portais (1) , Mohamed Hliwa (2) , Christian Joachim (1)

1 CEMES-GNS - Groupe NanoSciences
2 UH2MC - Université Hassan II [Casablanca]

The exponential decay of the electronic transmission through a molecular wire with its length is calculated using a configuration interaction elastic scattering quantum chemistry (CI-ESQC) theory [1, 2]. In the HOMO–LUMO gap and in a one-electron approximation, this decay is exponential since the scattering matrix comes from a product of spatial propagators along the wire. In a valence SD–CI (single and double-configurations interaction) description, such a product does not exist. An effective one was numerically obtained from the CI-ESQC scattering matrix. Fluctuations over the effective CI-exponential decay come from the truncation of the full CI basis set and also from many-body exchange-correlation effects along the molecular wire.

Mots clés: molecular wire; exponential decay; multiconfiguration; tunnel junction; transmission coefficient

Domaines: Physique [physics]; Micro et nanotechnologies/Microélectronique

Mathilde Portais, Mohamed Hliwa, Christian Joachim. Single and double valence configuration interactions for recovering the exponential decay law while tunneling through a molecular wire. Nanotechnology, 2016, 27 (3), pp.034002. ⟨10.1088/0957-4484/27/3/034002⟩. ⟨hal-01712773⟩