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Article
Preface
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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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Chapter and Conference Paper
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
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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Chapter and Conference Paper
Electronic and atomic structure of simple-metal clusters: Beyond the spherical jellium model
The ground-state atomic and electronic structure of simple-metal clusters is studied by minimizing the total cluster energy using the density functional formalism. The geometrical structure of the cluster is t...
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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
Application of extended thomas-fermi theory to the interlayer binding of graphite
A functional for the calculation of the energy of a manyelectron system is applied to a simple model of a graphite crystal. The stationarity of the functional leads to an Euler equation which can be reduced an...
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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...