The shielding effects of a C60 cage on the magnetic moments of transition metal atoms inside the corner holes of Si(111)-(7 × 7).
The shielding effects of a C60 cage on the magnetic moments of transition metal atoms inside the corner holes of Si(111)-(7 × 7).
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C60 笼对 Si(111)-(7 × 7) 角孔内过渡金属原子磁矩的屏蔽效应。
DOI：
10.1039/c9nr01177c
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发表时间：
2019-03
期刊：
影响因子：
6.7
通讯作者：
Wang Kedong
中科院分区：
文献类型：
--
作者：
Shao Xiji;Li Lin;Shi Xingqiang;Ma Yaping;Wu Xuefeng;Wang Kedong
过渡金属（TM）原子和半导体表面原子之间的强相互作用可能会减小TM原子的磁矩并阻止它们用作单原子自旋基器件。碳笼可以封装TM原子并将它们与表面原子相互作用隔离，被认为可以保护TM原子的磁矩。本文用基于密度泛函理论的第一性原理计算方法研究了Si（111）-（7 × 7）角孔中吸附的Fe、Co和Ni原子的磁矩。结果表明，当Co和Ni原子直接吸附在角孔中时，磁矩分别为1.353μB和0.当用C60笼包裹原子时，磁矩分别增加到0.1849 μB和0.884μB。结果表明，碳笼具有明显的保护作用。含C_（60）和不含C_（60）的Fe的磁矩分别为2.909μB和2.825μB。C60笼的存在也可以保持它们的磁矩。进一步的分析表明，当传导电子局域在TM原子周围时，TM原子具有磁矩。所有结果都可以在安德森杂质模型的框架下得到很好的理解。结果表明，碳笼可以有效地保护TM原子的磁矩。这为在半导体上发展单原子自旋器件提供了一种新的策略。
The strong interaction between transition metal (TM) atoms and semiconductor surface atoms may.diminish the magnetic moments of the TM atoms and prevent them from being used as single atom spinbased.devices. A carbon cage that can encapsulate TM atoms and isolate them from interacting with.surface atoms is considered to protect the magnetic moments of the TM atoms. We have studied the.magnetic moments of Fe, Co, and Ni atoms adsorbed inside the corner hole of Si(111)-(7 × 7) by using.first-principles calculations based on the density functional theory. The results show that when Co and Ni.atoms are directly adsorbed inside the corner hole, the magnetic moments are 1.353μB and 0, respectively..However when a C60 cage is used to encapsulate the atoms, the magnetic moments increase to.1.849μB and 0.884μB, respectively. The results show a clear protecting effect of a carbon cage. For Fe with.and without C60, the magnetic moments are 2.909μB and 2.825μB, respectively. The presence of a C60.cage can also maintain their magnetic moments. Further analysis shows that the TM atoms possess magnetic.moments when the conduction electrons are localized around them. All the results can be well.understood in the framework of the Anderson impurity model. Our results demonstrate that a carbon.cage may effectively protect the magnetic moments of TM atoms. This provides a new strategy for developing.single atom spin-based devices on semiconductors.
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影响因子：
4
作者：
S. Sakai;K. Yakushiji;S. Mitani;K. Takanashi;H. Naramoto;P. Avramov;K. Narumi;V. Lavrentiev;Y. Maeda
通讯作者：
S. Sakai;K. Yakushiji;S. Mitani;K. Takanashi;H. Naramoto;P. Avramov;K. Narumi;V. Lavrentiev;Y. Maeda
影响因子：
3.7
作者：
J. Cole;A. Greentree;C. Wellard;L. Hollenberg;S. Prawer
通讯作者：
J. Cole;A. Greentree;C. Wellard;L. Hollenberg;S. Prawer
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.4233/uuid:dab26206-2ee8-4fe3-9256-35fe24e2989d
发表时间：
2012
期刊：
--
影响因子：
--
作者：
J. Verduijn
通讯作者：
J. Verduijn
DOI：
10.1103/physreva.45.r23
发表时间：
1992
期刊：
Physical review. A, Atomic, molecular, and optical physics
影响因子：
--
作者：
Nakazawa;Kimura;Kurokawa;Suzuki
通讯作者：
Nakazawa;Kimura;Kurokawa;Suzuki