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  • 1
    Electronic Resource
    Electronic Resource
    Density Functional theory of the atomic electronegativity (1981)
    Springer
    The European physical journal 302 (1981), S. 307-310 
    Details
    ISSN: 1434-601X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The atomic electronegativity, identified with the electronic chemical potential of the Energy Density Functional formalism has been studied by using an approximate functional containing gradient corrections. Only the valence electrons are taken into account and the effect of the ionic core is simulated by an empty core pseudopotential. The results are in close agreement with the experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01414261
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  • 2
    Electronic Resource
    Electronic Resource
    Density functional calculation of the ionization potentials of small metallic particles (1985)
    Springer
    The European physical journal 59 (1985), S. 187-191 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A Density Functional Pseudopotential method is used to compute the ionization potential IP of Sodium, Aluminium and Lead microparticles as a function of particle size. The model particles are formed by a central atom surrounded by successive coordination shells of first neighbours, second neighbours, etc. Maxima in IP are obtained for particles with filled coordination shells. The magnitude of IP correlates with the magnitude of the electron density in the region where the electron is extracted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01725536
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  • 3
    Electronic Resource
    Electronic Resource
    Evolution of the structural stability of large Cu, Ni, Pd, and Ag clusters with size: An analysis within the embedded atom method (1994)
    Springer
    Journal of cluster science 5 (1994), S. 287-302 
    Details
    ISSN: 1572-8862
    Keywords: Embedded atom method ; large clusters ; binding energy ; calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract A study of the structural stability of clusters made up of a single component has been carried out within the Embedded Atom Method. Perfect icosahedral and cuboctahedral Cu, Ni, Pd, and Ag clusters with up to 5083 atoms have been compared. The icosahedron is found to be the stable structure for small clusters, and a change of structure from icosahedral to cuboctahedral is found as the cluster size increases. A contraction of the interatomic distances results when the cluster size decreases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01170713
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  • 4
    Electronic Resource
    Electronic Resource
    Enrichment and segregation in alkali heteroclusters (1989)
    Springer
    The European physical journal 12 (1989), S. 237-239 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract 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 n cluster has on the stabilities and geometries is studied forn≤21. We have found that substitution is always energetically possible. On the other hand equiatomic Na n Cs n clusters are considered in the size rangen≤16. We find a strong segregation effect of the Cesium atoms towards the cluster surface. This agrees with what happens in liquid Na x Cs1−x alloys.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426946
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  • 5
    Electronic Resource
    Electronic Resource
    Stability of isomeric Na n clusters (1991)
    Springer
    The European physical journal 19 (1991), S. 141-143 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.Sy ; 36.40. +d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A method which combines density functional theory and the use of pseudopotentials is applied to obtain ground state and low-lying metastable geometries of Na n clusters (7≤n≤40). The large variation in the magnitude of energy gaps between isomers suggests that the melting temperature is not a simple monotonous function of size. A detailed study of the differences between electronically stabilized (n=8, 20, 40) and structurally stabilized (n=13) clusters suggests some clues to understand the intriguing behaviour of Na13.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01448275
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  • 6
    Electronic Resource
    Electronic Resource
    Distribution of interatomic distances in large metallic clusters (1992)
    Springer
    The European physical journal 22 (1992), S. 541-545 
    Details
    ISSN: 1434-6079
    Keywords: 36.40.+d ; 61.50.Cj
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Spherically averaged pseudopotential (SAPS) calculations have been done for Mg n clusters, withn up to 250 within the framework of density functional theory. The electronic structure is computed resorting to the Thomas-Fermi-Dirac-Weizsäcker (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 n 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426096
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  • 7
    Electronic Resource
    Electronic Resource
    Evaporation rates of hot sodium clusters (1991)
    Springer
    The European physical journal 20 (1991), S. 119-122 
    Details
    ISSN: 1434-6079
    Keywords: 36.40. + d ; 31.20.Sy ; 65.50. + m ; 63.70. + h
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract 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 rates from thermally excited clusters are obtained in this harmonic approximation. The time evolution of the abundance spectra from an initial uniform mass distribution of hot clusters is studied and its influence in the experimentally observed spectra is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01543952
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  • 8
    Electronic Resource
    Electronic Resource
    Electronic and atomic structure of Na, Mg, Al and Pb clusters (1988)
    Springer
    The European physical journal 11 (1988), S. 163-174 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 31.20
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Density functional theory is used to study the electronic and atomic structure of small clusters of Na, Mg, Al and Pb. We study the quantityE N−1–E N , which has relevance to the processes of cluster growth and evaporation (E N is the total energy of the cluster withN atoms). By comparing the results of the jellium model with those of a more realistic model (although still simple) we are able to appreciate “structural” effects beyond the “electronic-shell effects” which form the essence of the predictions of the jellium model. The calculations predict formation of atomic shells and appreciable reconstruction as the cluster grows.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01444433
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  • 9
    Electronic Resource
    Electronic Resource
    Coulomb explosion of charged jellium clusters (1989)
    Springer
    The European physical journal 11 (1989), S. 323-326 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 31.20
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The Density Functional Formalism is used to calculate the minimum number of atoms (N c ) a multiply charged jellium-like spherical cluster must contain to be stable against coulomb explosion into two smaller fragments. In the case of alkaline clusters, which are systems for which the jellium model can be applied, we findN c equal to 31 and 23 for the explosion of Na N 2+ and Cs N 2+ respectively, in good agreement with the experimental value ofN c = 18 for Cs N 2+ . Calculated critical numbers for triply and tetracharged Cs clusters are 108 and 323 respectively. In addition the model predicts that the most favourable fragmentation channel is the ejection of a singly charged monomer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01438506
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  • 10
    Electronic Resource
    Electronic Resource
    Immersion of hydrogen atoms in aluminium clusters (1989)
    Springer
    The European physical journal 13 (1989), S. 269-275 
    Details
    ISSN: 1434-6079
    Keywords: 36.40.+d ; 31.20.Tz.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract 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 centre. The immersion energy is negative forN≦12, due to the fact that the corresponding pure Al clusters contain a central vacancy, which shows a strong affinity for the H atom. For larger sizes the immersion energy is positive (with a few exceptions), since the H atom must displace a central Al atom to the cluster surface, and it shows non negligible size oscillations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01436964
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