Abstract

Here we discussed the plausible formation of the Cu10Ru cluster as a superatomic specie accounted for its 1S(2)1P(6)1D(10) shell order. By stochastic structure search on Cu10Ru clusters, we found six low-lying cluster isomers with Delta E values from 0.0 to 4.7 kcal.mol above the ground state denoting an endohedral motif with the Ru dopant inside the Cu-10 cage. By using molecular dynamics simulations we found a clear trend of encapsulation of the Ru atom at low temperatures. These results are useful for further rationalization and design of novel spherical superatoms expanding the libraries of stable endohedral clusters.