Quantum Chemical Study of Molecular Nanoelectronic Systems: Graphene Devices

In this work, to study local molecular charge energy transfer in a proposed molecular nanoelectronic field-effect system (as a organic- Graphene device) atomic electronic responses to external electric field (EF) are computed. In addition, the electronic molecular transport coefficient, T L , is computed based on the density (charge) and energy (kinetic/potential) transfers between different parts/junctions or atomic basins of the molecule, using quantum theory of atoms-in-molecules (QTAIM). In addition, dependencies of the TL on the electric field intensity are studied. Analysis of the results show that TL depends approximately linearly on the EF intensity.