Study on Structure and Electronic Properties of Single-Walled B₄C₄ Nanotubes

Abstract

Different electronic properties of B‒C‒N compounds come from different atomic arrangement. In this paper, three kinds of single-walled B₄C₄ nanotubes were built and studied using density functional theory. One possible single-walled B₄C₄ nanotube was calculated by CASTEP code. The structure and electronic properties were studied and discussed. It might be good conductor of electricity, based on the results of band structure, density of states and electron density.

Keywords:

• B‒C nanotube
• electronic properties
• density of state

Acknowledgment

The authors appreciate financial supports from National Natural Science Foundation (No. 51105149), Natural science foundation of Fujian Province (No. 2011J05133), the Fundamental Research Funds for the Central Universities (No. JB-ZR1213) and State Key Laboratory of Metastable Materials Science and Technology (No. 201102).