Subject: SUMMARY: metal halogen/sulfur clusters

From: Roy Jensen <[email-masked]>
Date: Mon, 26 Jun 2000 22:30:34 -0700

I posted the following message a month ago.

>I am looking for a method that reasonable predicts the structure of
>transition metal--halogen or metal--sulfur clusters,
>Metal(x)Halo/Sulfur(y) where 1<=x<=6 and 1<=y<=10. 

>We have Gaussian and Hyperchem available; both running on PC's. Our
>goal is to compliment our expt data with reasonable predictions on
>structure and stability and explain some of the trends we observe.

Thanks to those who responded. I still haven't been able to get it to
work as you will see in the next message. These are the responses:

Prof. Alexander Bagatur'yants -- [email-masked]
> may recommend you our paper
>A.A. Bagatur'yants, A.A. Safonov, H. Stoll, and H.-J. Werner, "Ab initio
>Relativistic Pseudopotential Study of Small Silver and Gold Sulfide Clusters
>(M2S)n, n = 1 and 2," Journal of Chemical Physics, 1998, vol. 109, no. 8,
>pp. 3096-3107.
>
>Actually, this is a real problem, which is partly discussed in the paper
>cited above.

Txoni  -- [email-masked]
>    Concerning your email, we have studied ZnS small clusters. The
>method
>we have used is B3LYP, within DFT framework. I do not know if it will
>be useful for you, but it can help. The work has been published in
>Physical
>Review A, vol 61, 053021 (2000).

Dr. Ida N. L. Ma -- [email-masked]
>        You might like to check up papers from Prof. I. G. Dance and his
>group at University of New South Wales, Australia.  He has done a lot of
>DFT calculations of metal-sulfur clusters which you may find useful.

Valentine P. Ananikov -- [email-masked]
>Very likely you will have to use B3LYP method with ECP basis set
>on transition metal and heavy halogens Br and I. You may try
>b3lyp/lanl2dz or b3lyp/stuttgardt for a quick tests, both
>available in Gaussian.
>
>Even for the simple halogen complexes of transition metals with
>Br or I the error in metal-halogen bond length in order of 0.1A
>is not uncommon compared to x-ray data. However, it is difficult
>to distinguish between the calculations method failure and the
>influence of crystalline environment.
>
>In general, the accuracy is good enough, but the deviations should
>be treated with care.

Marcel Swart -- [email-masked]
>use Density Functional Theory (for instance Becke88-Perdew86) which 
>gives quite good agreement for bond lengths/bonding energies. The 
>smartest program to use for this is the Amsterdam Density Functional 
>(ADF) program: http://www.scm.com
>
>Another trustworthy method is the CASPT2 approach, developed in Lund. 
>This can best be used with MOLCAS: http://www.teokem.lu.se/molcas/
>
>Other methods can not be trusted as these two.

---

From: Herve Toulhoat <[email-masked]>
Date: Tue, 27 Jun 2000 09:53:04 +0200

Dear Roy,

You might also be interested by the following references from my group:

G. valerio, H. Toulhoat
Local, gradient-corrected, and hybrid density functional calculations on Pdn
clusters for n=1-6
J. Phys. Chem, 100, 26, 1996, 10827-10830

G. Valerio, H. Toulhoat
"Atomic sulfur and chlorine interaction with Pdn clusters, n=1-6: a density
functional study"
J. Phys. Chem. A, 101, 1997, 1969-1974.

P. A. Gravil and H. Toulhoat
" Hydrogen, sulphur and chlorine coadsorption on Pd(111): a theoretical study of
poisoning and promotion "
Surf. Sci. 430 (1999) 176-191.

 P. A. Gravil and H. Toulhoat
 " Ethylene, sulphur and chlorine coadsorption on Pd(111): a theoretical study of
poisoning and promotion "
Surf. Sci. 430 (1999) 192-198.

The first two correspond to cluster calculations at the DFT/B3LYP level.  We used
G94 in these studies.
The two following papers are slab calculations at the DFT/PW-USPP/GGA level. We
used VASP.

Yours sincerely,

Herve Toulhoat

--
Dr Herve TOULHOAT

Directeur de Recherche Associe
Group Leader, Molecular Modeling and Computational Chemistry
Div. Computer Science and Applied Mathematics, IFP
Director, Groupement de Recherches CNRS G1209:
Dynamique Moleculaire Quantique Appliquee a la Catalyse
Research Group CNRS G1209
Ab Initio Molecular Dynamics Applied to Catalysis
(Scientific Partners: CNRS, IFP, Total, University of vienna, TU Eindhoven)

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