Ground-state electronic structure and electronic excitations of small iron clusters

Abstract

Using the local spin-density approximation and the 'atom in jellium' model, the size dependences of the electronic structure, ionization potential and photoabsorption cross sections of iron clusters containing up to 130 atoms are obtained. It is shown that the filling of localized atomic d states of iron clusters changes non-monotonically depending on the position of the atom in relation to the cluster surface as well as on the cluster size. The non-monotonic change of the electronic structure with increase of iron cluster size results in the non-monotonic size dependence of the physical properties of the iron cluster presented here.

Green’s function method for calculation of adsorption of organic molecules on noble metal nanoparticles

“…The first one is the spherical jellium cluster model with the central 4d Ag atom embedded in the center of a silver nanoparticle. 13 The second method is based on the Green's function approach. Then the physical effect shows up exclusively in variations of the Kohn-Sham effective potential V ef f (r) 9 and of the nanosystem electron density ρ nano (r).…”

“…The DFT approach in the local density approximation was used in computation. 13,21 Each atom of the nanoparticle is mimicked by a single atom embedded in the center of a jellium sphere with the r M radius, determined according to the position of the real atom with respect to the cluster surface. r M is then the shortcut between the atom and the cluster surface.…”

Photoabsorption of Fe, Co, and Ni atoms embedded in Al-clusters near 3p-ionization threshold of impurity

“…Later, this approach was successfully employed not only for atomic problems but also in photoabsorption calculations for molecules [8,9], small clusters in a jellium model (e.g. [10][11][12][13][14][15]), and jellium-clusters with impurities [-5,6, 16]. A mathematical foundation of the time-dependent density-functional theory has been presented in the paper by Runge and Gross [17].…”