Magnetism, structures and stabilities of cluster assembled TM@Si nanotubes (TM = Cr, Mn and Fe): a density functional study.
作者： Kapil Dhaka , Debashis Bandyopadhyay
DOI: 10.1039/C6DT01252C
关键词:
摘要: The present study reports transition metal (TM = Cr, Mn and Fe) doped silicon nanotubes with tunable band structures magnetic properties by careful selection of cluster assemblies as building blocks using the first-principles density functional theory. We found that doping in addition, hydrogen termination process can stabilize pure nanoclusters or then it could be extended finite moments. Study states (DOS) different empty TM (Type 1 to Type 4) show these are useful metals, semiconductors, semi-metals half-metals. These designer materials spintronics devices nanoscale order.
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