Related papers: Charge transfer in molecular conductors -- oxidati…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
Graphene field-effect transistors with source/drain contacts made of metals that can be easily oxidized such as ferromagnetic metals often display a double dip structure in the transfer characteristics because of charge density depinning at…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
We estimate rate coefficients for charge transfer between neutral hydrogen and helium and moderate to highly ionized heavy elements. Although charge transfer does not have much influence on hot collisionally ionized plasmas, its effects on…
A close link between the charge transfer electronic structures and polarity dependent high-TC ferromagnetism of TM2+:ZnO DMSs (TM2+ = 3d ions) is demonstrated. Trends in ferromagnetism across the 3d series of TM2+:ZnO DMSs predicted from…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of nuclear motion, it is generally assumed that charge…
In correlated compounds containing cations in high formal oxidation states (assigned by assuming that anions attain full valence shells), the energy of ligand to cation charge transfer can become small or even negative. This yields…
We develop a detailed analysis of electron transport in normal diffusive conductors in the presence of proximity induced superconducting correlation. We calculated the linear conductance of the system and the profile of the electric field.…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
Redox-based electrical conduction in nonconjugated polymers has been explored less than a decade, yet is already showing promise as a new concept for electrical energy transport. Here using monolayers and sub-monolayers of touching…
It is pointed out, that the charge transfer in the compound in paramagnetic region has a ferron type of transport with ferrons of a small radius, predicted by N. Mott. For some another specimen the charge transfer may be carried out by…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
This note discusses the relationship between a given intramolecular bridge assisted electron transfer rate and the corresponding zero bias molecular conduction of the same molecular species.
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Charge fluctuations in the quasi-one-dimensional material Li0.9Mo6O17 are analyzed based on a multi orbital extended Hubbard model. A charge ordering transition induced by Coulomb repulsion is found with a charge ordering pattern different…