Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms

Details Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms

Oct 2002

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2002njph....4...78a&link_type=abstract

New Journal of Physics, Volume 4, Issue 1, pp. 78 (2002).

Physics

31

Scientific paper

The encapsulation of metal atoms within Si-based cage clusters leads to stable metal-encapsulated Si cage clusters (Si-cc). The present work investigates the effect of encapsulation of transition metal atoms (TMAs). We show that the filling factor of the d-band of the TMA is the dominant factor determining the structural configuration of the Si-cc. This results in a contrasting bonding and magnetic behaviour of the endohedral Ni and V atoms. The size of the encapsulated atom is found to play a minor role. Both Ni and V were found to stabilize Si-cc. More significantly, we show that both Ni and V, in the form of one-dimensional chains, can stabilize Si nanotubes encapsulating the Ni or the V chain. Our results also show that these metal-encapsulated Si nanotubes have small conduction gaps and become metallic at infinite length.

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