In this work, we investigate theoretically the spin-resolved local density of states (SR-LDOS) of a ferromagnetic (FM) island hybridized with an adatom, which is described by the Single Impurity Anderson Model (SIAM). Our ...

The local softness of MgO, CaO, SrO, and BaO (100) surfaces has been studied using a model based on the local density of states. In all the species, the local softness chemical reactivity of oxygen atoms at the surface ...

Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...

Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...

Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental ...