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Clustering of small defects in non-stoichiometric rutile

โœ Scribed by Jun, Shen Guang; Bursill, L. A.


Book ID
120038758
Publisher
Taylor and Francis Group
Year
1986
Tongue
English
Weight
364 KB
Volume
53
Category
Article
ISSN
0141-8610

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Cluster simulation of bulk properties fo
โœ Thomas Bredow; Karl Jug ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 491 KB

Model clusters are used for the study of geometric, energetic and electronic properties of the titanium dioxide form Wile. The calculations are performed with the semiempirical MO method SINDOl . A systematic increase of the model clusters is presented with an extrapolation to bulk data. The influen