A novel hybrid sp-sp2 metallic carbon allotrope

doi:10.1007/s11467-018-0787-x

Front. Phys.

2018, Vol. 13

Issue (5) : 136105 https://doi.org/10.1007/s11467-018-0787-x

RESEARCH ARTICLE

A novel hybrid sp-sp2 metallic carbon allotrope

Qun Wei¹(

), Quan Zhang², Mei-Guang Zhang³(

), Hai-Yan Yan⁴, Li-Xin Guo¹, Bing Wei¹

¹. School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
². School of Microelectronics, Xidian University, Xi’an 710071, China
³. College of Physics and Optoelectronic Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China
⁴. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China

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Abstract

In this paper, we propose a novel hybrid sp-sp² monoclinic carbon allotrope mC₁₂. This allotrope is a promising light metallic material, the mechanical and electronic properties of which are studied based on first-principles calculations. The structure of this new mC₁₂ is mechanically and dynamically stable at ambient pressure and has a low equilibrium density due to its large cell volume. Furthermore, calculations of the elastic constants and moduli reveal that mC12 has a rigid mechanical property. Finally, it exhibits metallic characteristics, owing to the mixture of sp-sp² hybrid carbon atoms.

Keywords metallic carbon allotrope first-principles calculations mechanical and electronic properties

Corresponding Author(s): Qun Wei,Mei-Guang Zhang

Issue Date: 25 May 2018

Cite this article:

Qun Wei,Quan Zhang,Mei-Guang Zhang, et al. A novel hybrid sp-sp2 metallic carbon allotrope[J]. Front. Phys. , 2018, 13(5): 136105.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0787-x
https://academic.hep.com.cn/fop/EN/Y2018/V13/I5/136105

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