Small cobalt clusters encapsulated inside Si30C30 nanocages: electronic and magnetic properties
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- Javan, M.B. J Mol Model (2014) 20: 2145. doi:10.1007/s00894-014-2145-4
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We investigated the structural, electronic, and magnetic properties of small Con 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 Con@Si30C30. It was found that the Con clusters encapsulated inside Si30C30 nanocages can form stable structures due to their significant binding energies. Among the various encapsulated clusters studied, the Co4 cluster was the most stable in a Si30C30 nanocage. We also found that the magnetic moments of the clusters decreased during the encapsulation process due to substantial hybridization between the cobalt cluster and the Si30C30 nanocage structure, although the encaged Co2 cluster presented somewhat different behavior. It was found that significant magnetic moments are induced in the wall of the nanocage, and that Con@Si30C30 presents higher total magnetic moments than Con@C60.