Optical and magnetic properties of Cu-doped 13-atom Ag nanoclusters
Optical and magnetic properties of Cu-doped 13-atom Ag nanoclusters
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铜掺杂 13 原子银纳米团簇的光学和磁性
DOI：
10.1016/j.jallcom.2013.02.185
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发表时间：
2013-07-15
影响因子：
6.2
通讯作者：
Chen, Fuyi
中科院分区：
文献类型：
--
作者：
Rao, Yi;Lei, Yimin;Chen, Fuyi
使用密度泛函理论计算研究了 Ag-13、Ag12Cu1 和 Cu-13 团簇的结构、光学和磁性。 Ag12Cu1簇的全局最小值预计是具有Oh点群对称性的立方八面体(COh)核壳结构，而二十面体(Ih)核壳异构体具有更高的HOMO-LUMO能隙和更高的磁矩。 Ih Ag12Cu1的光吸收光谱在2.17、2.41和2.65 eV处有3个吸收峰，而COh Ag12Cu1在2.51 eV处有1个主吸收峰。电子态密度(DOS)特征表明Ih核壳Ag12Cu1具有与纯Au-13、Ag-13纳米团簇一样的铁磁性能。内部Cu原子中的d态和外部Ag原子中的sp态的自旋向上和自旋向下DOS之间的相当大的分裂给Ih Ag12Cu1团簇带来了大的磁矩。 (C) 2013 Elsevier B.V. 保留所有权利。
The structural, optical and magnetic properties of Ag-13, Ag12Cu1 and Cu-13 clusters have been investigated using density functional theory calculations. The global minimum of the Ag12Cu1 cluster is predicted to be cuboctahedral (COh) core-shell structure with Oh point group symmetry while the icosahedral (Ih) core-shell isomer has a higher HOMO-LUMO gap and higher magnetic moment. The optical absorption spectrum of the Ih Ag12Cu1 has three absorption peaks at 2.17, 2.41 and 2.65 eV, compared with that the COh Ag12Cu1 has one main absorption peak at 2.51 eV. The characteristics in electronic density of states (DOSs) show that Ih core-shell Ag12Cu1 has ferromagnetic properties like pure Au-13, Ag-13 nanoclusters. The sizable split between spin up and spin down DOS of d states in the inner Cu atom and sp states in the outer Ag atoms bring in large magnetic moment to Ih Ag12Cu1 cluster. (C) 2013 Elsevier B.V. All rights reserved.