Alkali Metal and Alkaline Earth Encapsulated Silicene-Like Nanotubes
The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.
Jun Hu and Qi Luo
C. H. Zhang et al., "Alkali Metal and Alkaline Earth Encapsulated Silicene-Like Nanotubes", Advanced Materials Research, Vol. 320, pp. 410-414, 2011