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  • 1
    Electronic Resource
    Electronic Resource
    A mass formula for 4He clusters (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 7335-7341 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An analytic expression for the total energy of 4He clusters composed of N atoms is obtained by means of a variational solution of the energy density functional. The energy is calculated as an expansion in decreasing powers of the cluster radius, R∝N1/3. Contributions of volume (R3), surface (R2), curvature (R), constant (R0), (1/R), and (1/R2) are clearly separated in the formula. Chemical potentials, fusion and fission potentials, surface thickness, and unit radii are also obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460217
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of Cs"N and Cs"NO clusters
    Amsterdam : Elsevier
    Solid State Communications 71 (1989), S. 591-594 
    Details
    ISSN: 0038-1098
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0038-1098(89)90542-5
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  • 3
    Electronic Resource
    Electronic Resource
    Application of extended thomas-fermi theory to the interlayer binding of graphite (1990)
    Springer
    Il nuovo cimento della Società Italiana di Fisica 12 (1990), S. 749-755 
    Details
    ISSN: 0392-6737
    Keywords: General theory of structure, transitions and chemical binding ; Statistical model calculations (Thomas-Fermi and Thomas-Fermi-Dirac models)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Summary 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 analytically to an integral, which has been calculated numerically. The interlayer equilibrium distance and the compressiblity of graphite are found in good agreement with empirical values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02464749
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  • 4
    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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  • 5
    Electronic Resource
    Electronic Resource
    Electronic and atomic structure of Cs N and Cs N O clusters (1990)
    Springer
    The European physical journal 17 (1990), S. 203-208 
    Details
    ISSN: 1434-6079
    Keywords: 31.20-d ; 31.20.Gm ; 36.40.+a
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract 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 average pseudopotential (SAPS) method. Due to shortcomings in the Aufbauprinciple of one-electron shells the spherical jellium model fails to give a consistent description of Cs N and Cs N O. These problems do not occur in the SAPS scheme, which allows to take into account structural aspects beyond the electronic shell effects. Due to the existence of ionic bonding these structural effects are more evident in Cs N O clusters than in the pure metallic Cs N clusters. The embedding energy of oxygen in Cs N is negative for allN, showing a strong affinity of Cs N clusters for oxygen. The embedding energy exhibits large size oszillations, since for certain values ofN the oxygen atom must displace a central Cs atom to the cluster surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01437900
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  • 6
    Electronic Resource
    Electronic Resource
    Atomic and electronic structure of Na10K10Cs n clusters (1994)
    Springer
    The European physical journal 30 (1994), S. 349-356 
    Details
    ISSN: 1434-6079
    Keywords: 36.40.+d ; 61.55.Hg ; 68.35.Dv
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract 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 replacing the external potential of the ionic background by its spherical average about the cluster centre in the iterative process of solving the Kohn-Sham equations for each geometry tested. The search for the equilibrium geometry is performed by employing the technique of simulated annealing. We have always found segregation of Cs atoms to the surface as well as a rather neat separation of different species in different (radial) regions of the cluster. This layering effect appears to be consistent with a tendency to maximize electronegativity differences. When the cluster is big enough, Cs atoms begin to appear also inside the cluster. Those geometrical effects do not perturb the electronic magic numbers well known for pure alkali metal clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426400
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  • 7
    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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  • 8
    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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  • 9
    Electronic Resource
    Electronic Resource
    Fission barriers for Na N 2+ cluster dissociation (1994)
    Springer
    The European physical journal 31 (1994), S. 275-277 
    Details
    ISSN: 1434-6079
    Keywords: 36.40 ; 31.15 ; 31.20.S ; 31.90
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract 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 axially symmetric, fully selfconsistent Kohn-Sham method. Ellipsoidal equilibrium configurations for parent and daughter clusters have been considered using a deformed jellium model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01445006
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  • 10
    Electronic Resource
    Electronic Resource
    Stability and electronic properties of pure aluminum clusters (1999)
    Springer
    The European physical journal 9 (1999), S. 223-227 
    Details
    ISSN: 1434-6079
    Keywords: PACS: 36.40.Mr Spectroscopy and geometrical structure of clusters – 61.46.+w Clusters, nanoparticles
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract. The electronic and geometrical structures of neutral and charged clusters Al N , N〈22, are calculated using ab initio density functional theory (DFT). The geometries obtained are in agreement with those of ab initio molecular dynamics. The binding energy is proportional to the inverse of the cluster radius, with a slight overbinding with respect to the experiment. The vertical ionization potentials follow the oscillations found experimentally. The photoelectron density of states for the anions are in agreement with the experimental results. The s, p, and d characters of the Kohn–Sham orbitals are obtained as a function of the size, and it is shown that the s–p hybridization starts at Al8 both for neutral and anionic clusters. The deeper Kohn–Sham eigenvalues follow the pattern of a spherical jellium-like model. The occupation of the p band is found to be one electron per atom in the cluster; this agrees with experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100530050430
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