Electronic and atomic structure of Na, Mg, Al and Pb clusters

Iñiguez, M. P.; López, M. J.; Alonso, J. A.; Soler, José M.

doi:10.1007/bf01444433

Cited by 92 publications

(40 citation statements)

References 34 publications

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“…This assumption is supported by Manninen's work [9] which shows that relaxed spherical ionic structures lead to more stable clusters than crystalline ones. This is also in the spirit of the calculation by Ifiiguez et al [3] which indicates that the ions are evenly distributed on a few shells. Therefore, we replace the total ionic potential…”

Section: The Modelsupporting

confidence: 64%

“…It is therefore desirable to go beyond the SJM, which only accounts for electronic shell effects, by including to some extent the effect of the ionic structure. Theoretical calculations along this line have been performed in the small size range, in which 3-dimensional ab-initio calculations are still possible [2], and in the medium size range (N< 50), where drastic approximations are already needed [3]. In [3], Ifiiguez et al use a density functional approach in which the total energy is also minimized with respect to the ionic coordinates.…”

Section: Introductionmentioning

confidence: 99%

“…Theoretical calculations along this line have been performed in the small size range, in which 3-dimensional ab-initio calculations are still possible [2], and in the medium size range (N< 50), where drastic approximations are already needed [3]. In [3], Ifiiguez et al use a density functional approach in which the total energy is also minimized with respect to the ionic coordinates. The Coulomb energy between the point-like ions is treated exactly, while the ionic potential acting on the electrons is replaced by its spherical average.…”

Section: Introductionmentioning

confidence: 99%

“…The new ingredient of the present work is the inclusion of the ionic structure. Like in [3], spherical symmetry is imposed on the cluster. As a further simplification, the discrete point-like distribution of the ions will be replaced by a continuous distribution, so that the number of variational parameters corresponding to the ions is drastically reduced.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Spina

Brack

1990

Z Phys D - Atoms, Molecules and Clusters

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A semiclassical version of the density functional approach is used to investigate the structure of metal clusters. The effect of the ionic structure is included in a schematical way, assuming that the ions are distributed on concentric shells. The method, which allows a simultaneous investigation of geometrical and electronic effects, is computationally very simple and can be extended up to very large cluster sizes. Predictions of this model in the medium size range are compared with the results of available microscopic calculations, yielding a very good agreement.

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Section: The Modelsupporting

confidence: 64%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Spina

Brack

1990

Z Phys D - Atoms, Molecules and Clusters

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show abstract

“…The "Spherically Averaged Pseudopotential Scheme" (SAPS) describes the ions by pseudopotentials, in most cases local ones, and the valence electrons are restricted to spherical symmetry. 27 Models based on a volume-averaged or perturbational treatment of ionic effects 28,29 improve on the treatment of the electrons. Yet further approaches are the Hückel and related models, 30,31 molecular dynamics based on empirical potentials, 32 and recently, also the extended ThomasFermi model combined with a local pseudopotential has been used to study sodium clusters.…”

mentioning

confidence: 99%

Ionic and electronic structure of sodium clusters up toN=59

2000

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We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that reproduces important bulk and atomic properties and facilitates structure calculations has been developed. Photoabsorption spectra have been calculated for Na2, Na8, and Na + 9 to Na + 59 . The consistent inclusion of ionic structure considerably improves agreement with experiment. An icosahedral growth pattern is observed for Na + 19 to Na + 59 . This finding is supported by photoabsorption data.

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Ionic vibrational breathing mode of metallic clusters

Aguilar

Mañanes²,

Duque

et al. 1997

Int. J. Quant. Chem.

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The energy of the vibrational mode with spherical symmetry, in which the ionic cores Ž . oscillate in the radial direction around the equilibrium geometry ionic breathing mode Ž . Ž is calculated for trivalent Al , 2 F N F 50 and monovalent Na , 2 F N F 73; Cs , N N N . 2 F N F 74 metallic clusters. The ground-state total energy is calculated using density functional theory, with a spherically averaged pseudopotential to describe the ion᎐electron interaction and optimizing the geometry by the simulated annealing technique. The energy of the ionic mode is calculated by diagonalization of the dynamical matrix including the electronic relaxation in the linear response approximation. The compressibility and bulk modulus of the metallic cluster are obtained from the energies of the monopole oscillations. These energies present a linear behavior on the inverse of the cluster radius, which is analyzed using a semiclassical liquid drop mass formula for the total energy of the clusters and a scaling model. The values of the vibrational frequencies present electronic shell closing effects for the three metals.

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Electronic and atomic structure of Na, Mg, Al and Pb clusters

Cited by 92 publications

References 34 publications

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

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

Ionic and electronic structure of sodium clusters up toN=59

Ionic vibrational breathing mode of metallic clusters

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