Structures and Properties of CoB(19)(+/0/–) Clusters

[Image: see text] A global search for the lowest energy structure of Co atom-doped boron clusters (CoB(19)(+), CoB(19), and CoB(19)(–) clusters) was conducted. The lowest energy structures of them are remarkably different from those of B(20) and CoB(18)(–) clusters. CoB(19)(+) clusters have a bowl-shaped geometry, where the Co atom is at the bottom of the bowl and is coordinated with eight B atoms. The CoB(19) cluster presents seven- and eight-membered B rings. The CoB(19)(–) cluster can be viewed as a structure that evolves from a Co-doped boron plane. The coordination number of CoB(19) and CoB(19)(–) clusters are 16 and 14, respectively. Several low-lying isomers have quasi-planar structures for the CoB(19)(–) cluster. Some properties including charge transformation and distribution, HOMO–LUMO gaps, molecular orbital distribution, and stability of neutral CoB(19) are discussed. CoB(19)(+) and CoB(19)(–) exhibit magnetism with a net moment of 1.0 and 0.94 μ(B) because of odd number of electrons.