Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters

The structural evolution, stabilities, charges transfer, and bonding nature of neutral RuSi n ( n = 3–13) clusters are calculated by using CALYPSO structure prediction combined with B3LYP method. Optimized geometries for RuSi n clusters displayed that the Ru atom tends to adhere to the surface of the silicon clusters for n = 3–9, while Ru atom falls into the interior of Si n cage when n = 10. The discussions of stabilities in depth indicated that the RuSi 12 is the superatom with good chemical stability, which could be utilized as building blocks for novel Si-based semiconductor materials. The analysis of chemical bonding shows that the Si–Si and Ru-Si σ-bonds have clearly effect the stability of D 6h RuSi 12 cluster.