Fe encapsulation by silicon clusters:: Ab initio electronic structure calculations -: art. no. 125407

Ab initio electronic structure calculations based on density functional theory are performed for SinFe clusters to determine stable structures. Our results show that these clusters can form the building block for Fe-encapsulated Si-nanotubes. The Si10Fe and Si12Fe clusters are found to be very stable, exhibiting large charge transfer, and can lead to Si-based nanotubes of the types Si5nFen-1 and Si6nFen-1, respectively. The effect of Si encapsulation on the magnetic properties of the Fe atom is also investigated.