most citedMulti-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit

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cond-mat.mtrl-sci2013★ 23 cited

Multi-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit

Dennis Palagin, Tobias Teufl, Karsten Reuter

Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achiev…