Significant charge transfer between a single-molecule magnet Mn12 and a Bi substrate
Significant charge transfer between a single-molecule magnet Mn12 and a Bi substrate
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单分子磁体 Mn12 和 Bi 基底之间的显着电荷转移
DOI：
10.1016/j.poly.2013.03.021
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发表时间：
2013-12
期刊：
影响因子：
2.6
通讯作者：
Jun-Zhong Wang
中科院分区：
文献类型：
--
作者：
Kyungwha Park;Jun-Zhong Wang
We investigate electronic and magnetic properties of a single-molecule magnet Mn 12 adsorbed on Bi (1 1 1) without any linker molecules, using a first-principles method. This study is motivated by a scanning tunneling microscopy experiment on individual Mn 12 molecules on a Bi substrate. We apply density-functional theory including spin–orbit coupling, on-site Coulomb repulsion U, and dipole corrections. With geometry relaxation, the Mn 12 molecule remains slightly tilted relative to the surface such that its magnetic easy axis is 6° away from the axis normal to the surface. Upon adsorption, a gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the Mn 12, is reduced to 0.43 eV, compared to the corresponding gap of 1.07 eV for an isolated Mn 12. The total magnetic moment of the adsorbed Mn 12 increases to 21 μ B. This is due to charge transfer from the Bi slab to the Mn 12. The tilted geometry of the Mn 12 allows to favor one of the outer Mn sites for charge transfer and magnetic moment change. Although bulk Bi is semimetal, there are surface states near the Fermi level, which facilitates significant charge transfer and a change in the magnetic moment.
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通讯作者：
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影响因子：
3.7
作者：
GONZE, X;MICHENAUD, JP;VIGNERON, JP
通讯作者：
VIGNERON, JP