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Formation of the M2B18q Teetotum Boron Clusters with 4d and 5d Transition Metals M = Rh, Pd, Ir, and Pt

Journal Contribution - Journal Article

In the present theoretical study using DFT computations, we successfully designed a series of boron clusters possessing a teetotum shape stabilized upon metal doping. The resulting M2B18 teetotum geometry emerges as a general structural motif for the B18 boron cluster doped by either two 4d and 5d transition metal atoms. Doping of two different metal atoms also conserves the teetotum motif such as in the mixed RhPdB18+ and IrPtB18+ clusters. A bonding analysis points out that each dimeric metal unit enjoys several stabilizing orbital interactions with an idealized B18 tubular moiety and thereby establish a bimetallic configuration of [σ(σ5s-B18)]2 [π(π4d-B18)]4 [σ(σ4d-B18)]2 [δ(δ4d-B18)]4 [σ*(σ4d-B18)]2 [π*4d]4 [σ(σ*4d-B18)]2 [δ*4d]4 for 4d metals and of [σ(σ6s-B18)]2 [π(π5d-B18)]4 [σ(σ5d-B18)]2 [δ(δ5d-B18)]4 [σ*(σ5d-B18)]2 [π*5d]4 [σ(σ*5d-B18)]2 [δ*5d]4 for 5d metal atoms for 24 electrons. All the M2B18 q teetotum structures considered behave as aromatic compounds whose character is indicated by the strongly diatropic current density.
Journal: Journal of Physical Chemistry. A
ISSN: 1089-5639
Issue: 38
Volume: 123
Pages: 8170 - 8178
Number of pages: 9
Publication year:2019