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Integrated Ferroelectrics
An International Journal
Volume 108, 2009 - Issue 1
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Original Articles

HYBRID HF-DFT MODELLING OF WATER ADSORPTION ON (001) SURFACE OF ORTHORHOMBIC AND CUBIC SrHfO3

R. A. EVARESTOV Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg, 198504, Russia
,
A. V. BANDURA Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg, 198504, Russia
&
E. N. BLOKHIN Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Prospect, Peterhof, St. Petersburg, 198504, Russia
Pages 37-45 | Received 31 Mar 2009, Accepted 14 Aug 2009, Published online: 20 Sep 2010
 
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ABSTRACT

The results of the first-principles simulations of water adsorption on (001) surface of both cubic and orthorhombic phases of SrHfO3 crystal are presented. The dissociative and molecular water adsorption is investigated. The role of geometrical and chemical-bonding factors in the relative stability of different adsorption structures is discussed. A symmetry reducing from cubic to orthorhombic is shown to provide more optimal mutual orientation of adsorbate species thus increasing the water adsorption energy on the orthorhombic crystal compared with the cubic one.

ACKNOWLEDGMENTS

The authors are grateful for the support of the Russian Basic Research Foundation (grant 08-03-00438-a).

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