Related papers: Charge transfer on the metallic atom pair bond, an…
We present an Atom-Pair Bond (APB) theory for the energy of a metallic bond based on the ideas of covalent bonding proposed by Pauling. An expression is derived which accurately predicts the signs of the heats of formation of binary alloys.…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
In correlated compounds containing cations in high formal oxidation states (assigned by assuming that anions attain full valence shells), the energy of ligand to cation charge transfer can become small or even negative. This yields…
The paper highlights the difference the properties the nitrogen vacancy centre in bulk diamond containing nitrogen compared to the properties of single centres. Charge transfer between the negative and neutral charge state can occur with a…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…
In the band theory of ferromagnetism there is a relative shift in the position of majority and minority spin bands due to the self-consistent field due to opposite spin electrons. In the simplest realization, the Stoner model, the majority…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
In this paper I discuss the electronic structure and properties of a specific, rather unconventional class of transition metal (TM) compounds, e.g. TM oxides, which formally have unusually high values of the oxidation state, or valence, of…
Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach