TY - JOUR
T1 - An isotropic hopping model for singly charged Xe clusters
AU - Athanasopoulos, Demosthenes C.
AU - Schmidt, Kevin
PY - 1998/2/26
Y1 - 1998/2/26
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0032002988&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0032002988&partnerID=8YFLogxK
U2 - 10.1021/jp972960m
DO - 10.1021/jp972960m
M3 - Article
AN - SCOPUS:0032002988
SN - 1089-5639
VL - 102
SP - 1615
EP - 1624
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 9
ER -