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Article
Preface
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Article
Long-Range van der Waals Interactions in Density Functional Theory
The early difficulties in accounting for long-range van der Waals interactions in the framework of density functional theory (DFT) have been overcome to a certain extent in recent works by several groups, and ...
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Chapter and Conference Paper
Stability and electronic properties of pure aluminum clusters
The electronic and geometrical structures of neutral and charged clusters AI N , N 00000 22, are calculated using ab initio density functional theory (DFT). The geometries obtained a...
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Article
Fission barriers for Na N 2+ cluster dissociation
The competition experimentally observed between asymmetric fission and neutral monomer evaporation as dissociation channels of excited doubly charged sodium clusters has been investigated by means of an axiall...
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Article
Atomic and electronic structure of Na10K10Cs n clusters
Density functional theory is used to study the atomic and electronic structures of Na10K10Cs n clusters with up to sixty atoms. The simplifying approximation has been made of re...
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Article
Semiclassical variational study of size effects in neutral and charged jellium droplets
An analytic expression for the total energy of metallic clusters composed ofN identical atoms of valencev and with net chargeQ is obtained by means of a variational solution of the Thomas-Fermi-Weizsäcker energy ...
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Article
Evaporation rates of hot sodium clusters
A scheme based in density functional theory with pseudopotentials is used to obtain the normal modes of vibration of Na n clusters (4 ≤n ≤ 22). The monomer and dimer evaporation...
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Article
Electronic and atomic structure of Cs N and Cs N O clusters
The electronic and atomic structure of Cs N and Cs N O clusters up toN=70 is studied using both the spherical jellium model and a spherical ave...
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Article
Immersion of hydrogen atoms in aluminium clusters
The immersion of a H atom at the centre of Al N clusters with 8≦N≦21 has been studied using the density functional formalism and a pseudopotential averaged about the cluster cen...
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Article
Enrichment and segregation in alkali heteroclusters
A spherical average pseudopotential method (SAPS) is used to investigate some properties of compound alkali clusters. The effect that the substitution of a Sodium atom by a Lithium atom in a Na
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Chapter and Conference Paper
Enrichment and segregation in alkali heteroclusters
A spherical average pseudopotential method (SAPS) is used to investigate some properties of compound alkali clusters. The effect that the substitution of a Sodium atom by a Lithium atom in a Nan cluster has on th...