Subject: Slab calculations

From: Bartolomeo Civalleri <bartolomeo.civalleri)at(unito.it>
Date: Wed, 19 May 2004 12:47:22 +0200

Dear Shaji,
CRYSTAL03 allows to study surfaces within a slab model approach.
This means that a film of finite thickness is cut out from the bulk,
parallel
to a given surface plane which is identified by the corresponding Miller
indices.
Unlike plane waves / pseudopotential techniques, the slab model
as defined by CRYSTAL03 is really two-dimensional with a 2D unit cell.

Many applications of CRYSTAL in studying surfaces have been
published and a selection of the most recent ones is available at
the CRYSTAL web site:

http://www.crystal.unito.it/compounds.html

you can find a link to "surfaces".

More information on surface modelling with CRYSTAL
can be find at the CRYSTAL tutorial project web site:

http://www.crystal.unito.it/tutojan2004/tutorials/index.html

There is an entry to "Surfaces and adsoprtion".

All the best

Bartolomeo Civalleri

Dipartimento di Chimica IFM, Universita' di Torino
Via P. Giuria 5, 10125 Torino (Italy)
Phone: +39-011-6707564; Fax: +39-011-6707855
E-mail: bartolomeo.civalleri)at(unito.it

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