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The Atomic Geometry of the Reconstructed (001) Surface of the Rutile Phase of SnO2
Published online by Cambridge University Press: 25 February 2011
Abstract
The tight-binding total energy formalism developed for tetrahedrally coordinated compound semiconductors has been extended to rutile-structure oxides and applied to calculate the surface atomic geometry and electronic structure of SnO2 (001). Two stable structures, separated by an energy barrier, are found. The first consists of slightly relaxed surface geometry with the top layer oxygen atoms relaxed outward by approximately 0.12A, and cations inward by 0.25A. The second geometry is a more massively reconstructed surface in which the four-coordinate surface Sn atoms attain highly distorted tetrahedral coordination.
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