Publication: The Self-consistent Charge Equilibration Method And Its Application to Au$_{13}$Na$_n$ ($n$=3--10) Clusters

All || By Area || By Year

Title	The Self-consistent Charge Equilibration Method And Its Application to Au$_{13}$Na$_n$ ($n$=3--10) Clusters
Authors/Editors*	Min Zhang and Rene Fournier
Where published*	The Journal of Physical Chemistry A
How published*	Journal
Year*	2009
Volume	113
Number
Pages	3162-3170
Publisher	American Chemical Society
Keywords	electronegativity equalization, atomic charges, clusters, empirical potential
Link
Abstract	We modified the charge equilibration method (QEq) of Rapp\'e et al.\ by including the third and fourth order terms in the series expansion for the energy of charged atoms. This leads to a self-consistent scheme for obtaining charges and total energy in a molecule. We combined the modified QEq with a Scaled Morse Potential (SMP) to get a new potential, SMP/QEq. The SMP/QEq method allows to do realistic geometry optimizations and calculate reliable charge distributions and ionization energies. The performance of SMP/QEq was fully tested by comparing to high level theories and experiments. We established a connection between first-principles DFT and SMP/QEq which gives insight into SMP/QEq and suggests ways to improve it.