A simple semiclassical model for ionic structure effects in large metal clusters

Spina, Massimo; Brack, Matthias

doi:10.1007/bf01437902

Cited by 10 publications

(3 citation statements)

References 9 publications

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“…2. Note that the observed population of the different shells is in excellent agreement with a "universal" cluster structure obtained by Spina and Brack [18] in a model based on a semiclassical density functional theory and the assumption that the ions are homogeneously distributed on spherical shells. The cluster size, which scales roughly linearly with the pseudodopotential cut-off radius ro, is the key quantity that determines the mean-field potential in which the electrons move.…”

Section: Resultssupporting

confidence: 78%

Ionic structure effects on the optical response of lithium clusters

Blundell

Guet

1993

Z Phys D - Atoms, Molecules and Clusters

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Abstract. The optical response of alkali metal clusters is shown to be sensitive to a proper treatment of the electronion interaction and to the ionic spatial structure. A spherical symmetry model based on a combination of a geometrical optimization of the ionic structure and the random phase approximation (RPA) with exact exchange is applied to calculate the optical response of Li~39. The optical response obtained within this model is in good agreement with the measured giant dipole resonance.

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Section: Resultssupporting

confidence: 78%

Ionic structure effects on the optical response of lithium clusters

Blundell

Guet

1993

Z Phys D - Atoms, Molecules and Clusters

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“…In such a case, it is highly desirable to introduce geometry corrections, particularly because, as has been stated by some authors [15], geometry and electronic structure are closely related. A related approach, although with a simplified description of the ionic background, has been recently employed by Spina and Brack [12]. In this way, several SAPS calculations considering both effects, the geometrical distribution of the ions and the electronic structure of the valence electrons (treated by the Kohn-Sham technique) have been done in the medium size range, that is, for n < 80 [5,8,14,17].…”

Section: Methodsmentioning

confidence: 99%

Distribution of interatomic distances in large metallic clusters

Glossman

Iñiguez

Alonso

1992

Z Phys D - Atoms, Molecules and Clusters

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Spherically averaged pseudopotential (SAPS) calculations have been done for Mg, clusters, with n up to 250 within the framework of density functional theory. The electronic structure is computed resorting to the Thomas-Fermi-Dirac-Weizs/icker (TFDW) approximation for the kinetic energy. The equilibrium geometries have been obtained by minimizing the total cluster energy with respect to the atomic positions using the steepest-descent method. The ground state geometries obtained in this way are formed by spherical atomic shells, the number of them increasing with cluster size, up to a number of four for the biggest sizes considered here. An analysis of the distribution of the interatomic distances shows that the more internal is the shell, the more contracted are the interatomic distances. This effect diminishes progressively with increasing cluster size. For the purpose of comparison, similar calculations have been done with Cs, clusters in the same size range, allowing us to reproduce previous results obtained using a more elaborated density functional technique (Kohn-Sham method). The inhomogeneous contraction of interatomic distances then appears as a general fact for simple metallic clusters and not only for alkaline ones.

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“…Calculations for Mg clusters indicate the same effect [62]. A simplified version of SAPS has been used by Spina and Brack [63]. They made the assumption that the atoms in a given shell are at exactly the same distance from the cluster centre.…”

Section: Spherically Averaged Pseudopotential Modelmentioning

confidence: 99%

Electronic and Atomic Shells in Metal Clusters

Alonso¹

2011

Structure and Properties of Atomic Nanoclusters

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A simple semiclassical model for ionic structure effects in large metal clusters

Cited by 10 publications

References 9 publications

Ionic structure effects on the optical response of lithium clusters

Ionic structure effects on the optical response of lithium clusters

Distribution of interatomic distances in large metallic clusters

Electronic and Atomic Shells in Metal Clusters

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