Metal encapsulation mediated planar to three dimensional structural transformation in Au-clusters: The venus flytrap effect

DFT calculations on small Au12 clusters reveal a side-wise folding mechanism of this planar cluster in the presence of added transition-metal atoms or ions like Cr, Mo, W, V−, Nb−, Ta−, Mn+, Tc+ and Re+. Such a process is highly exothermic and leads to the formation of an 18 electron closed shell structure. The barriers for such a conversion is small and the experimental strategies are proposed for favorable observation of such a process.