First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes

Abstract:

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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.

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Periodical:

Edited by:

Jun Hu and Qi Luo

Pages:

421-426

DOI:

10.4028/www.scientific.net/AMR.320.421

Citation:

C. H. Zhang et al., "First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes", Advanced Materials Research, Vol. 320, pp. 421-426, 2011

Online since:

August 2011

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$35.00

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