Structural changes in the series of boron-carbon mixed clusters C(x)B(10-x)- (x = 3-10) upon substitution of boron by carbon.

We report a theoretical investigation on the ten-atom boron-carbon mixed clusters C(x)B(10-x)(-) (x = 3-10), revealing a molecular wheel to monocyclic ring and linear species structural change as a function of x upon increasing the number of carbon atoms in the studied series. The unbiased searches for the global minimum structures of the clusters with x ranging from 3 to 9 were conducted using the Coalescence Kick program for different spin multiplicities. Subsequent geometry optimizations with follow-up frequency calculations at the hybrid density functional B3LYP∕6-311+G(d) level of theory along with the single point coupled-cluster calculations (UCCSD(T)/aug-cc-pVTZ//B3LYP/6-311+G(d) and RCCSD(T)/aug-cc-pVTZ//B3LYP/6-311+G(d)) revealed that the C3B7(-) and C4B6(-) clusters possess planar distorted wheel-type structures with a single inner boron atom, similar to the recently reported CB9(-) and C2B8(-).