First Principles Study of Metal-Encapsulated Silicene-Like Nanotubes

Abstract:

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.

• Periodical: Advanced Materials Research (Volume 320)
• Pages: 421-426
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.320.421
• Online since: August 2011
• Authors: Chuan Hui Zhang, Qiong Ran, Jiang Shen
• Keywords: Density Function Theory (DFT), Electronic Structure, Silicene, Silicon Nanotube

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