Abstract:We investigated the structural, electronic, and magnetic properties of small Co(n) clusters (n = 2-6) when they were endohedrally doped into Si₃₀C₃₀ nanocages using ab initio calculations based on density functional theory. Two different spin-polarized functionals based on the generalized gradient and local density approximations were used to characterize Co(n)@Si₃₀C₃₀. It was found that the Co(n) clusters encapsulated inside Si₃₀C₃₀ nanocages can form stable structures due to their significant binding energie… Show more
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