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Surface structures of Fe3O4 (111), (110), and (001): A density functional theory study

✍ Scribed by Tao YANG; Xiao-dong WEN; Jun REN; Yong-wang LI; Jian-guo WANG; Chun-fang HUO


Publisher
Elsevier
Year
2010
Tongue
Chinese
Weight
288 KB
Volume
38
Category
Article
ISSN
1872-5813

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The electronic structures and isotropic hyperfine coupling constants of a series of neutral radicals consisting of ten S,N-heterocyclic compounds were investigated by means of density functional theory (DFT). The molecular geometries were optimized by gradient corrected DFT (UB3LYP) methods and isot