Ab initio study of formazan and 3-nitroformazan
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چکیده
منابع مشابه
Ab initio study of BaTiO 3 surfaces
We have carried out first-principles total-energy calculations of ~001! surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated ~type I! and TiO2-terminated ~type II! surfaces are considered, and the atomic configurations have been fully relaxed. We found no deep-gap surface states for any of the surfaces, in agreement with previous theoretical studies. However, the gap is re...
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ژورنال
عنوان ژورنال: Journal of the Chemical Society, Faraday Transactions
سال: 1998
ISSN: 0956-5000,1364-5455
DOI: 10.1039/a806334f