Theoretical study of bismuth-doped boron clusters Bi2Bn-(n=10,11)of bimetallic bismuth in the Vth main group
The study used quantum chemical theoretical calculations to study a series of Bi doped bo-ron clusters Bi2Bn-(n=10,11).The results show that the globally most stable structure of Bi2B10- is a perfect plane composed of a B10 wheel and two Bi atoms bound at its edges,exhibiting dual aromaticity.The global minimum of Bi2B11- is a semi-sandwich structure,which consists of a Bi atom bound to the B11 ring on one side,and another Bi inserted on the other side of the B11 ring with its coordination thus possessing double anti-aromaticity.The bonding analysis showed that the Bi atom interacted with the planar boron atom through its three 6p orbitals by covalent bonds to form two Bi-B σ bonds,which were 6px and 6py orbitals,respectively,while the 6pz orbital participated in the formation of the delocalized π bond.Therefore,Bn ring with larger size(n=10,11)and the main group bimetallic Bi show different properties after doping,and the geometrical configuration,electronic configuration and Photoelectron Spectroscopy of Bi2 Bn- show that it is more likely to form planar and semi-sandwich structures as compared to the other configurations of Bi2Bn-.
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