An ab initio design of cluster-assembled silicon nanotubes

Details An ab initio design of cluster-assembled silicon nanotubes An ab initio design of cluster-assembled silicon nanotubes

2010-07-09

arxiv.org/abs/1007.1495v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

19 pages, 5 figures

Scientific paper

Density functional calculations were performed to systematically study a series of finite and infinite cluster-assembled silicon nanotubes (SiNTs). One-dimensional SiNTs can be prepared by proper assembly of hydrogenated cage-like silicon clusters to form semiconductors with a large band gap, and their electronic properties can be accurately tuned by transition metal doping in the center of the tubes. Specifically, doping with Fe made the SiNTs metallic and magnetic materials. More interestingly, a metal to half-metal transition was observed with increasing tube radius in Fe-doped SiNTs, which demonstrates that SiNTs doped with magnetic elements may find important applications in spintronics.

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