Connection between Slab and Cluster Models for Crystalline Surfaces

© R.A. Evarestov∗, Th. Bredow, K. Jug

Universitat Hannover, ¨ 30167 Hannover, Germany

∗ St. Petersburg State University, 198904 Stary Peterhof, St. Petersburg, Russia

E-mail: robert@hq.pu.ru

(Received 25 January 2001 г.)

Abstract

Different models for the theoretical description of bare crystalline surfaces are compared and discussed in terms of stoichiometry and conservation of the point symmetry. While infinite models such as the semi-infinite model or the slab model in general preserve the symmetry of the perfect crystal surface, special care has to be taken when finite cluster models are considered. The connection between molecular cluster choice and surface unit cell of the slab model is demonstrated for metal oxides such as MgO, TiO2, V2O5, and Al2O3, analyzing how atoms of the primitive unit cell of the parent three-dimensional crystal are distributed in different planes of slab and cluster models. General rules for the construction of finite cluster models based on stoichiometry and symmetry considerations are given and illustrated with calculations on water adsorption at rutile (110).


To download the article click on the link below:

http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.578.1903&rep=rep1&type=pdf