State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xian, Shaanxi, 710072, China,
J Mol Model. 2013 Oct;19(10):4555-60. doi: 10.1007/s00894-013-1961-2. Epub 2013 Aug 17.
The structural, optical and magnetic properties of Cu, Ag, Au-doped Si7 Clusters have been systematically investigated using density functional theory calculations. The global optimized structures of Cu, Ag, Au-doped Si clusters are predicted to have a lower HOMO-LUMO gap and higher magnetic moment. M-doping (M = Cu, Ag, Au) in Si cluster widens a range of adsorption wavelength, especially Au-doping. The characteristics in electronic density of states (DOSs) show that C5v-Si6Cu has a big asymmetrical spin-up and spin-down. The average atomic moment is 0.428 mμB per atom for the Si6Cu cluster with C5v symmetry, while the average paramagnetic moment is 0.143 mμB per atom for other M-doped (M = Cu, Ag, Au) Si7 clusters.
使用密度泛函理论计算系统地研究了 Cu、Ag、Au 掺杂 Si7 团簇的结构、光学和磁性性质。预测 Cu、Ag、Au 掺杂 Si 团簇的全局优化结构具有更低的 HOMO-LUMO 能隙和更高的磁矩。M 掺杂（M = Cu、Ag、Au）在 Si 团簇中拓宽了吸附波长范围，特别是 Au 掺杂。电子态密度（DOS）的特征表明 C5v-Si6Cu 具有较大的自旋向上和自旋向下不对称性。对于具有 C5v 对称性的 Si6Cu 团簇，平均原子磁矩为每个原子 0.428 mμB，而其他 M 掺杂（M = Cu、Ag、Au）Si7 团簇的平均顺磁磁矩为每个原子 0.143 mμB。
