First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes
We systematically investigated the structural stability and electronic properties of silicene-like nanotubes by potassium atoms encapsulated using density functional theory. The calculations show that all the structures of KnSi8(n+1) (n=2-12) nanowires are stable, the structural stable is proportional to the lengths of the nanowires. Electronic population analysis shows that K atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to K atoms. Because the peaks of d levels in DOS are contribution from the 3d hybridization levels of K and Si atoms, the magnetic moments derived from the orbitals hybridization. Maybe these kinds of nanowires will play an important role in spintronics and nanoelectronics.
Jun Hu and Qi Luo
C. H. Zhang et al., "First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes", Advanced Materials Research, Vol. 320, pp. 421-426, 2011