Structural stability of silicene-like nanotubes

In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: a r t i c l e i n f o a b s t r a c t Silicene-like (4, 0) zigzag metal-doped 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 M n Si 8(n+1) (M = K, Ca) is of a mixed metallic–covalent nature, and the magnetic moment of K 14 Si 120 quenches completely compared with K 7 Si 64. Some properties are discussed to provide guidance to experimental efforts for nanomagnetic materials and spintronics.