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Title: Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

Abstract

The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry of strontium clusters. Ionization of small strontium clusters results in the alteration of the magic numbers. The strong dependence of the DOS spectra on details of ionic structure allows one to perform a reliable geometry identification of strontium clusters.

Authors:
 [1];  [2]; ; ;  [1]
  1. Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe-University, Max-von-Laue Str. 1, 60438 Frankfurt am Main (Germany)
  2. (United Kingdom)
Publication Date:
OSTI Identifier:
20982542
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.75.053201; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC CLUSTERS; ATOMS; BINDING ENERGY; DENSITY; DENSITY FUNCTIONAL METHOD; IONIZATION; MAGIC NUCLEI; SPECTRA; STRONTIUM

Citation Formats

Lyalin, Andrey, Imperial College of London, The Blackett Laboratory, Prince Consort Road, London SW7 2BW, Solov'yov, Ilia A., Solov'yov, Andrey V., and Greiner, Walter. Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.053201.
Lyalin, Andrey, Imperial College of London, The Blackett Laboratory, Prince Consort Road, London SW7 2BW, Solov'yov, Ilia A., Solov'yov, Andrey V., & Greiner, Walter. Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters. United States. doi:10.1103/PHYSREVA.75.053201.
Lyalin, Andrey, Imperial College of London, The Blackett Laboratory, Prince Consort Road, London SW7 2BW, Solov'yov, Ilia A., Solov'yov, Andrey V., and Greiner, Walter. Tue . "Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters". United States. doi:10.1103/PHYSREVA.75.053201.
@article{osti_20982542,
title = {Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters},
author = {Lyalin, Andrey and Imperial College of London, The Blackett Laboratory, Prince Consort Road, London SW7 2BW and Solov'yov, Ilia A. and Solov'yov, Andrey V. and Greiner, Walter},
abstractNote = {The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry of strontium clusters. Ionization of small strontium clusters results in the alteration of the magic numbers. The strong dependence of the DOS spectra on details of ionic structure allows one to perform a reliable geometry identification of strontium clusters.},
doi = {10.1103/PHYSREVA.75.053201},
journal = {Physical Review. A},
number = 5,
volume = 75,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2007},
month = {Tue May 15 00:00:00 EDT 2007}
}