Calculated electronic properties of medium sized sodium clusters: the inhomogeneous jellium model

Multidimensional deformation energy surfaces of singly charged sodium clusters with 8≤ Z ≤50 valence electrons have been calculated including quadrupole, octupole, and hexadecapole shapes for the ionic background. We solve the Kohn-Sham equations in the local-density approximation with preserved axial symmetry on a two-dimensional lattice. In addition to the diffusivity of the jellium surface, the structure-averaged jellium model (SAJM) which yields the empirical bulk properties and surface tension of sodium is successfully applied to deformed systems. Discussing the systematics of shape transitions, we find good agreement with recent experimental dipole resonance splittings found in the photoabsorption cross sections and confirm the oblate shape of the first neighboring clusters above the closed 2p shell ( Z =40) provided that left-right asymmetry is enabled.

Download Full-text

Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters

Surface Science ◽

10.1016/0039-6028(81)90212-0 ◽

1981 ◽

Vol 106 (1-3) ◽

pp. 280-286 ◽

Cited By ~ 31

Author(s):

R. Car ◽

J.L. Martins

Keyword(s):

Electronic Properties ◽

Spin Density ◽

Density Functional ◽

Density Functional Calculation ◽

Sodium Clusters

Download Full-text

POTENTIAL-ENERGY SURFACES OF SODIUM CLUSTERS WITH QUADRUPOLE, HEXADECAPOLE, AND TRIAXIAL DEFORMATIONS

Surface Review and Letters ◽

10.1142/s0218625x96000073 ◽

1996 ◽

Vol 03 (01) ◽

pp. 25-29 ◽

Cited By ~ 1

Author(s):

S.M. REIMANN ◽

S. FRAUENDORF

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Correction Method ◽

Model Potential ◽

Shell Correction ◽

Jellium Model ◽

Sodium Clusters ◽

Self Consistent ◽

Particle Spectra ◽

Energy Surfaces

Combining a modified Nilsson-Clemenger model with the shell-correction method, the potential-energy surfaces of sodium clusters with sizes of up to N = 200 atoms are calculated, including nonaxial deformations. For spherical clusters, the model potential is fitted to the single-particle spectra obtained from microscopically self-consistent Kohn-Sham calculations using the jellium model and the localdensity approximation. Employing the Strutinsky shell-correction method, the surface energy of the jellium model is renormalized to its experimental value. The ground-state shapes are determined by simultaneous minimization of the deformation energies for quadrupole, hexadecapole, and triaxial cluster deformations.

Download Full-text

Structural and electronic properties of sodium clusters under confinement

Physical Review B ◽

10.1103/physrevb.91.054112 ◽

2015 ◽

Vol 91 (5) ◽

Cited By ~ 2

Author(s):

Balasaheb J. Nagare ◽

Dilip G. Kanhere ◽

Sajeev Chacko

Keyword(s):

Electronic Properties ◽

Sodium Clusters ◽

Structural And Electronic Properties

Download Full-text

Ground state systematics and collective dipole excitations of spheroidally deformed sodium clusters in a diffuse jellium model

Computational Materials Science ◽

10.1016/0927-0256(94)90071-x ◽

1994 ◽

Vol 2 (3-4) ◽

pp. 450-458 ◽

Cited By ~ 2

Author(s):

Thomas Hirschmann ◽

Matthias Brack ◽

Jacques Meyer

Keyword(s):

Ground State ◽

Jellium Model ◽

Sodium Clusters

Download Full-text

ELECTRONIC STRUCTURE OF ASSEMBLED CLUSTERS WITHIN THE STABILIZED JELLIUM MODEL

Surface Review and Letters ◽

10.1142/s0218625x96001790 ◽

1996 ◽

Vol 03 (01) ◽

pp. 1001-1006

Author(s):

HENRIK GRÖNBECK ◽

ARNE ROSÉN

Keyword(s):

Electronic Structure ◽

Binding Energy ◽

Fermi Level ◽

Electronic Properties ◽

Closed Shell ◽

Building Blocks ◽

Jellium Model

The electronic structure of assembled closed shell clusters have been analyzed using a spherical, stabilized jellium description of the clusters. The effects of including stabilization terms to the jellium model were investigated by calculating the properties of cluster dimers, (Na20)2 and ( Cu 20)2. In addition, the electronic properties of a material consisting of closed shell Al 12X clusters, where X is C or Si, were investigated using a model of six clusters. The large gap at the Fermi level present for the building blocks was also found to appear for the cluster-assembled material. The binding energy of the clusters in the cluster-assembled material was compared with that of an atomic Al lattice.

Download Full-text