Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework
- 24 August 2018
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 20 (36) , 23740-23746
Abstract
The lowest-energy structure ZrB12 shows that the dopant Zr atom breaks the triangle B3 present in other M@B12 clusters (M = Co, Rh, Ir) to form a quasi-linear B3 unit in the B12 motif and induce strong Zr–B interactions that enhance the stability of the neutral half-sandwich ZrB12 cluster.Keywords
Funding Information
- National Natural Science Foundation of China (21671114, 11304167, 11574220)
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