Geometric distortion and spin-dependent electronic structure of C6H6-adsorbed Fe3O4 (001): A first-principles study
M Sun, X Wang, G Chen, W Mi - Journal of Applied Physics, 2017 - pubs.aip.org
The electronic structure of C 6 H 6/Fe 3 O 4 (001) interfaces has been investigated by the
density functional theory. It is found that a weaker interaction exists between C 6 H 6 and Fe
3 O 4 (001) in the adsorption models by comparing with the previous studies. The electronic
states of C 6 H 6 show a slight spin-splitting, which has the potential applications as a
molecular spin filter. Meanwhile, a valence transition from Fe 3+ to Fe 2+ occurs in one
model, which reduces the magnetic moment. The transition can be ascribed to the geometric …
density functional theory. It is found that a weaker interaction exists between C 6 H 6 and Fe
3 O 4 (001) in the adsorption models by comparing with the previous studies. The electronic
states of C 6 H 6 show a slight spin-splitting, which has the potential applications as a
molecular spin filter. Meanwhile, a valence transition from Fe 3+ to Fe 2+ occurs in one
model, which reduces the magnetic moment. The transition can be ascribed to the geometric …
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