Subject: Re: CCL:program to handle clusters of 10-100 atoms

From: Jochen Kuepper <[email-masked]>
Date: Wed, 19 Jan 2000 11:14:20 +0100

On Mit, 19 Jan 2000 Errol Lewars wrote:

>	A colleague in my Department has looked at the mass spectra of clusters
>consisting of one K+ surrounded by several KCl molecules (or ion-pairs,
>if you prefer), and clusters of one Cl- surounded by several KCl
>molecules (this latter with _negative_-ion mass spec). I think these can
>be thought of as K+ solvated with KCl, and Cl- solvated with KCl. He's
>found that some clusters are particularly prominent, as if there were
>certain magic numbers of stable KCl "solvent" molecules (a bit
>reminiscent of prominent clusters in Cn mixtures, where a big C60 peak
>led to the hypothesis of buckminsterfullerene).
>
>QUESTION:
>Is there a program that will handle from a few up to about 100 KCl
>molecules plus a K+ or Cl- ion? Please note that these clusters may not
>be simple periodic systems like a KCl crystal. I don't know if they can
>even be viewed as doped KCl crystal. We are looking for a
>rationalization of the fact that clusters of certain sizes seem to be
>favored.

I cannot provide immediate information regarding calc-programs, but these
magic numbers effects are well-known for metallic clusters (of comparable
size). You might look up what these people are using to predict/explain
them (e.g. for Na_n or K_n).

-- Jochen
        Heinrich-Heine-Universität, Institut für Physikalische Chemie I
        Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany
phone 02118113681 fax 02118115195  --  www-public.rz.uni-duesseldorf.de/~jochen
[email-masked] -- [email-masked] -- [email-masked]