First-Principles Study of Electron Transport through the Single-Molecule Magnet Mn12
First-Principles Study of Electron Transport through the Single-Molecule Magnet Mn12
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DOI：
10.1103/physrevlett.102.246801
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发表时间：
2009-06-19
影响因子：
8.6
通讯作者：
Ferrer, Jaime
中科院分区：
文献类型：
--
作者：
Barraza-Lopez, Salvador;Park, Kyungwha;Ferrer, Jaime
我们研究电子输运通过一个单分子磁铁Mn-12之间的Au电极使用第一性原理方法桥接。我们发现的关键功能是无法访问的模型哈密顿研究：自旋过滤和强烈的依赖当地环境的电荷分布。自旋过滤仍然具有不同的分子几何形状和界面，以及强的电子相关性的鲁棒性，而Mn-12上的电荷分布强烈依赖于它们。我们指出了本地带电和自由电子带电Mn-12之间的质的区别。
We examine electron transport through a single-molecule magnet Mn-12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong dependence of charge distribution on local environments. The spin filtering remains robust with different molecular geometries and interfaces, and strong electron correlations, while the charge distribution over the Mn-12 strongly depends on them. We point out a qualitative difference between locally charged and free-electron-charged Mn-12.