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Theoretical Study of N-Doped TiO 2 Rutile Crystals

✍ Scribed by Yang, Kesong; Dai, Ying; Huang, Baibiao; Han, Shenghao


Book ID
120321096
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
179 KB
Volume
110
Category
Article
ISSN
0022-3654

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A theoretical study of the Naξ—ΈTiO2 (001)
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A theoretical study of the reduction of the TiO, (001) rutile surface by atomic Na is reported. The study is based on ab initio embedded cluster calculations carried out for two different sites of this surface. The first one (A) is represented by a TiO$-cluster and the second (B), an oxygen ending s