Eur. Phys. J. D (2014) 68: 37
https://doi.org/10.1140/epjd/e2013-40020-y

Regular Article

Theoretical prediction of novel ultrafine nanowires formed by Si₁₂C₁₂ cage-like clusters

¹ State Key Laboratory of Silicon Materials and Department of Physics, Zhejiang University, Hangzhou 310027, P.R. China
² College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, P.R. China

^a e-mail: bzsong@css.zju.edu.cn

Received: 9 January 2013
Received in final form: 29 May 2013
Published online: 27 February 2014

Abstract

Using density functional theory calculations, we predict that novel SiC ultrafine nanowires can be produced via the coalescence of stable Si₁₂C₁₂ clusters. For the isolated Si₁₂C₁₂ clusters, we find that the cage-like structure with a distinct segregation between Si and C atoms is energetically more favourable than the fullerene-like structure with alternating Si-C bonds. Via the coalescence of Si₁₂C₁₂ clusters, three novel stable nanowires have been characterised. The band structure reveals that these nanowires are semiconductors with narrow gap, indicating that they may be used as infrared detectors and thermoelectrics.