FIGURE 1 - uploaded by Robert Stadler
Content may be subject to copyright.
Intermolecular charge transfer in a cofacial TCNQ-TTF-TCNQ triad induced by external electric field of "sparkle" charges of opposite sign as obtained from multideterminant CASCI (a) and RHF calculations with the AM1 Hamiltonian.
Source publication
Nonequilibrium Green's function techniques (NEGF) combined with density functional theory
(DFT) calculations have become a standard tool for the description of electron transport through single molecule
nanojunctions in the coherent tunneling (CT) regime. However, the applicability of these methods for transport in the Coulomb blockade (CB)...
Contexts in source publication
Context 1
... a weakly coupled molecular triad, a series of full-electron-transfer steps is found in the multideterminant configuration interaction (CI, Figure 1a) description, as expected. On the other hand, the electron transfer is continuous, and only fractional charges are found on the moieties within closed-shell restricted Hartree-Fock (RHF (Figure 1b) up to the point where two electrons have been exchanged. ...
Context 2
... a weakly coupled molecular triad, a series of full-electron-transfer steps is found in the multideterminant configuration interaction (CI, Figure 1a) description, as expected. On the other hand, the electron transfer is continuous, and only fractional charges are found on the moieties within closed-shell restricted Hartree-Fock (RHF (Figure 1b) up to the point where two electrons have been exchanged. If these results were taken from experimental I-V curves instead of theoretical calculations, one would interpret one-electron steps (as found with CI) as an indicator for the CB regime and would associate the monotonic evolution (as obtained from RHF) with CT. ...
Similar publications
Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizabi...
Rhodium nano clusters exhibit unique electronic, magnetic and catalytic properties. Physical and chemical properties of rhodium cluster can be tuned by incorporating different metal and non metal atoms. In this study magnesium doped rhodium clusters are investigated to evaluate their structure, stability, electronic and magnetic properties using de...
The paper provides a comprehensive theoretical description of electron transport through transition metal complexes in single molecule junctions, where the main focus is on an analysis of the structural parameters responsible for bias-induced conductance switching as found in recent experiments, where an interpretation was provided by our simulatio...
A new functionalized fullerene C60 − thiol capped gold nanoparticle based nanocomposite using 3-amino-5-mercapto-1,2,4-triazole as the ligand was designed and synthesized following electronic structure calculation via DFT formalism. The electrostatic potential map from the DFT optimized geometry implied C60 core of the composite to remain electron...
Citations
... As a result, it is not suitable to correctly describe the Coulomb blockade regime, but is well suited to describe the coherent (ballistic) transport in MED. 27 Recently, Pickup et al. demonstrated how to include the Pauli exclusion principle in the source-sink-potential method at the Hückel level. The extension of the present method to include this Pauli spin blockade 13 would require a multideterminant description and is currently being investigated. ...
The recent source and sink potential approach by Pickup et al. [J. Chem. Phys. 143, 194105 (2015)] is extended to Hartree-Fock and density functional theory, allowing the calculation of the transmission and the visualization of ballistic currents through molecules at these levels of theory. This visualization allows the study of the transmission process in real-space, providing an important tool to better understand the conduction process.
