An isotropic hopping model for singly charged Xe clusters

Demosthenes C. Athanasopoulos, Kevin Schmidt

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

This work introduces a theoretical model for the description of charged xenon clusters. It is based on the assumption that the charge migrates inside the cluster by isotropic hopping through a Hubbard Hamiltonian and treats Xe atoms as classical polarizable particles. For their interaction we use a 2-body potential to which we add charge-charge, charge-dipole, and dipole-dipole interactions. The calculations are carried out within the ground state approximation. We are primarily concerned with the following issues: (1) the role that the quantum degree of freedom plays on the magic number pattern, and (2) the question ot dimer formation inside the clusters. To investigate these questions we perform simulated annealing and molecular dynamics calculations on neutral and singly-charged clusters of up to 25 atoms. Our results confirm that the magic number pattern is related to the geometric structure of the clusters, as previously published (Surf. Sci. 1985, 156, 370). Further we demonstrate that the magic number pattern is not affected by the electrostatic interactions or the quantum effect on the charge distribution of the electric charge. Our model does not result in any dimer formation. We calculate the binding energies and the adiabatic ionization potential and find that they are very close to the experimental values.

Original languageEnglish (US)
Pages (from-to)1615-1624
Number of pages10
JournalJournal of Physical Chemistry A
Volume102
Issue number9
DOIs
StatePublished - Feb 26 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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