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Systematic investigation of structure and electronic properties of Cs doped anionic Bn clusters

Hongming Jiang,Yanfei Hu,Hang Yang,Yuquan Yuan,Hong Jia,Feng Peng,Hongbin Huang

Computational Materials Science（2023）

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Abstract
B clusters doped with metal Cs atoms enhance magnetism and metallicity.
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Key words
CALYPSO,DFT,Cs2Bn− (n = 1–12) clusters,Bonding characteristics
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