期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 31, 页码 16182-16186出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp4057863
关键词
-
资金
- DFG Research Unit [FOR1282]
- TUM Faculty Graduate Center Chemistry
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multidoping of hydrogenated Si clusters to achieve high spin states beyond the septet limit of a single-atom dopant. While our unbiased configurational search reveals that the previously suggested Si18H12 double hexagonal prism structure is generally too small to accommodate two dopants in magnetized state, the larger Si24H24 cage turns out to be suitable for such applications. For dimer dopants M-2(+) = Cr-2(+), Mn-2(+) and CrMn+, the structural integrity of the host cage is conserved in the ground-state structure of corresponding M-2(+)@Si24H24 aggregates, as is the unusually high spin state of the guest dopant, which in the case of Cr-2(+) already exceeds the single-atom dopant septet limit by almost a factor of 2. Moreover, the possibility of further increasing the cluster spin moment by encapsulating an even larger number of dopants into a suitably sized hydrogenated Si cage is illustrated for the example of a (CrMn+)(2)@Si(28)Hi(28) aggregate with a total number of 18 unpaired electrons. These results strongly suggest multidoping of Si clusters as a viable route to novel cluster-based materials for magneto-optic applications.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据