Density functional cluster description o
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Ilya V. Yudanov; Vladimir A. Nasluzov; Konstantin M. Neyman; Notker RΓΆsch
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Article
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1997
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John Wiley and Sons
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English
β 224 KB
π 2 views
Ionic materials can be conveniently described by quantum mechanical cluster models. In these models the electrostatic field of the crystal surrounding is often Ε½ . taken into account by embedding the cluster in an array of point charges PCs . However, anions at the cluster boundary can be strongly p