Structural stability of silicene-like nanotubes
Silicene-like (4,0) ( 4 , 0 ) zigzag metal-doped MnSi8(n+1) M n Si 8 ( n + 1 ) nanotubes are investigated by first-principles calculations. We show that the geometrical structures of silicon nanotubes can be stabilized by doping metal (K, Ca, Y and Lu). Electronic structure calculations show that Y and Lu atoms gain extra charge from Si atoms, the bonding between Si and the MnSi8(n+1) M n Si 8 ( n + 1 ) (M=K, Ca) is of a mixed metalliccovalent nature, and the magnetic moment of K14Si120 quenches completely compared with K7Si64. Some properties are discussed to provide guidance to experimental efforts for nanomagnetic materials and spintronics.
silicene-like nanotube metal encapsulated first principles