Rational Design of Small 3D Gold Clusters

We designed a series of small 3D gold clusters using a four-atomic tetrahedron with a four center-two electron (4c-2e) bond inside as a building block. The follow-up results of the unbiased global minimum searches proved that indeed the designed 3D structures containing small tetrahedral building blocks with a 4c-2e bond inside are either global minimum structures or low-lying isomers. We believe that the proposed way of building 3D clusters could be used for rational design of other 3D gold clusters.