Surface and size effects on the electronic states of small metallic clusters: a model calculation

129Xe on Ir(111): NMR study of xenon on a metal single crystal surface

“…However, this is an averaged value over all sites occurring on the cluster surface. As argued by Bifone et al (9) the shifts from the terraces are likely to be the largest ones, because they show the largest local density of states (34). It is therefore not too astonishing that the single crystal results give an Ϸ230-ppm larger shift than the averaged cluster work.…”

Direct evaluation via forced oscillation method of the electronic state density of sizable clusters

“…35 Focusing the attention on the more complex and interesting cubic SC, FCC, and BCC geometries, it is worthwhile to recall that the three-dimensional TBM eigenvalue problem is analytically solvable only for SC lattices, 30 the resulting solution being conveniently expressed in terms of the surface parameter Z, eq. (19), introduced in the Tight-Binding Model description of the Electronic Structure of Nanoclusters section.…”

“…Out of these, TBM is, as known, a semiempirical approach (similar to the quantum chemistry MNDO-Modified Neglect of Diatomic Overlap 29 ) largely utilized by solid state physicists to deal with extended, periodic systems and applied, since the 80s, also to systems with broken translational-symmetry, such as metal clusters. [30][31][32][33][34] The FOM applications we are going to present in this article are relative to cubic metal clusters described according to the model Journal of Computational Chemistry DOI 10.1002/jcc …”

“…put forward in 30,31 (hereinafter referred to as BBBJ model). Despite its simplicity, as we shall see, the model takes into account both size and surface effects, the latter reflecting ordinarily the existence of specific interactions between cluster and an embedding medium (cermets, emulsions, etc.…”

A tight-binding model for the optical properties of Au55-clusters

“…In order to show the FCC ss~qnetry, the atoms at the corners of the cell are represented as black circles and those at the centres of the faces as white circles cluster with the outer sphere strongly affects the electronic structure of the metal particle. It is worth noting that the surface gold atoms are not chemically equivalent; it is possible to distinguish among corner sites (12), edge sites (24) and centers of the square planes sites (6). The phosphine groups are chemically bound to corners and the C1 ions to the centre of the faces.…”