Rüdiger
Schmidt
density approximation
1992-01-01
microscopic calculations
supershells
selfconsistent calculation
valence electrons
heat bath
canonical subsystems
metal clusters
energy
shell correction energy
function
mass abundance spectra
second difference
shell
model
free energy
https://scigraph.springernature.com/explorer/license/
Kohn-Sham equations
chapters
bath
atoms
2022-12-01T06:47
number n.
supershell structure
subsystems
electronic shells
temperature
approximation
electrons
sodium clusters
clusters
spectra
ions
local density approximation
abundance spectra
relation
We report on selfconsistent microscopic calculations of the electronic shell and supershell structure of sodium clusters with up to N ∼ 3000 atoms. The spherical jellium model in local density approximation is used and the Kohn-Sham equations are solved numerically. The finite temperature of the valence electrons is included by treating them as a canonical subsystem embedded in the heat bath of the ions. In particular, we evaluate the total free energy F(N) and investigate its fluctuating part, the shell-correction energy F(N), as a function of temperature T and particle number N. We also discuss the second difference Δ2F(N) = F(N+1)+ F(N - 1) - 2F(N) and its relation to the recently measured cluster mass abundance spectra.
equations
part
39-45
true
jellium model
1992
https://doi.org/10.1007/3-540-55625-7_3
Selfconsistent calculation of electronic supershells in metal clusters
spherical jellium model
particle number N.
calculations
differences
finite temperature
n.
chapter
total free energy
temperature T
structure
Physical Chemistry (incl. Structural)
Brack
M.
dimensions_id
pub.1034084200
doi
10.1007/3-540-55625-7_3
Inst. f. Theor. Physik, Universität Regensburg, D-8400, Regensburg, Germany
Inst. f. Theor. Physik, Universität Regensburg, D-8400, Regensburg, Germany
O.
Genzken
978-3-540-47264-3
Nuclear Physics Concepts in the Study of Atomic Cluster Physics
978-3-540-55625-1
Springer Nature - SN SciGraph project
Springer Nature
Reiner
Dreizler
Hans O.
Lutz
Chemical Sciences