Subject: Parametrization for highly charged clusters?

From: Irena Efremenko <[email-masked]>
Date: Wed, 17 Jul 1996 13:14:33 +0300 (IDT)

Dear CCL'ers,
 
I am trying to do simulations of clusters on the strongly biased
surface (about 100-200 V) by ASED MO calculations (total energy equal sum
of Extended Huckel attractive and pair-wize atom-atom repulsive energies).
In the framework of this method there are 3 connected parameters depending
of bias: charge of cluster, ionization potentials and Slater orbital
exponents. So, my questions are:
1) Is anybody aware of such parameters dependence of bias and to one
another?
2) How can I estimate the cluster stability? Is it possible to get bounded
surface cluster with charge +6 or -6 per a few atoms?
3) Any references to the experimental or other calculation data which can
help to do a reasonable model and some not very expansive ways to
parametrize it.

Thank you in advance,

Of course I'll summarize the responses if there is an interest.

Irena

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Irena Efremenko, PhD

Department of Chemistry
Technion, Israel Institute of Technology    [email-masked]
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