Msi_n (m = Sc, Ti, V, N = 8-16) Geometric Structure And Growth Pattern Of The Theoretical Research

Using the density functional theory at the BLYP level with the DNP (DN basis with polarization functions) basis sets, the geometric structures, stability and electronic structures of MSi_n (M=Sc, Ti, V n=8-16) have been investigated theoretically. Furthermore the growth behavior of metal-doped silicon clusters is found.For ScSi_n (n=8-16), they tend to form basketlike structures when n<14 , while they tend to form cage-like structure, encapsulating Sc atom in the cage, when n≥14. The energy of the fullerene-like structure of Sc@Si₁₆ is the lowest one among several different isomers. Furthermore, we found f-Sc@Si₁₆ is of an open shell structure with one μ_B of spin, and 3.323eV adiabatic affinity energy. Therefore f-Sc@Si₁₆ tends to form its anion with closed shell structure by getting an electron.For TiSi_n (n=8-16), the basketlike structure is of the best stability when n is less than13, while the cage-like structure begin to possess higher binding energy when n ≥13, in good agreement with the case that the ability of TiSi_n (n=13, 15, 16) clusters reacting with water decreases due to their closed cage-like structure in experiment.For VSi_n (n=8-16), the clusters will be the stable basketlike structure when n is less than 12. But they are easy to form the stable cage-like structures when n equal to or greater than 12. Furthermore we found f-V@Si₁₆ is of an open shell structure, so it's easy losing an electron to form f-V@Si₁₆⁺ with closed shell structure.