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Ab Initio Study of Doped Carbon Nanotube Sensors

✍ Scribed by Peng, Shu; Cho, Kyeongjae


Book ID
111891464
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
353 KB
Volume
3
Category
Article
ISSN
1530-6984

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The electronic structures and magnetic properties in Carbon-doped CeO 2 have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 Β΅ B per supercell with one Carbon dopant which mainly stems from Hund's rule coupling