Tower carbon: a new large-cell carbon allotrope

Qingyang Fan; Shuaiming Chen; Yingbo Zhao; Xinhai Yu; Sining Yun

doi:10.1088/1361-648X/ac7c4d

Tower carbon: a new large-cell carbon allotrope

J Phys Condens Matter. 2022 Jul 7;34(36). doi: 10.1088/1361-648X/ac7c4d.

Authors

Qingyang Fan^{1

2}, Shuaiming Chen¹, Yingbo Zhao³, Xinhai Yu⁴, Sining Yun⁵

Affiliations

¹ College of Information and Control Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, People's Republic of China.
² Shaanxi Key Laboratory of Nano Materials and Technology, Xi'an 710055, People's Republic of China.
³ School of Mechanical and Electrical Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, People's Republic of China.
⁴ Department of Mechanical and Electrical Engineering, Hetao College, Bayannur, Inner Mongolia 015000, People's Republic of China.
⁵ Functional Materials Laboratory (FML), School of Materials Science and Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, People's Republic of China.

PMID: 35760066
DOI: 10.1088/1361-648X/ac7c4d

Abstract

The structural development of novel carbon materials has always been a hot spot in theoretical and experimental research, due to carbon possess a wide range of applications in the fields of industry and electronic technology. In this work, ansp²+sp³hybrid carbon allotrope, named tower carbon, is proposed and studied based on density functional theory, including its structure, stability, electronic and mechanical properties. The crystal structure of tower carbon is like a Chinese classical architectural tower, so it is named tower carbon, which belongs to the cubic crystal system, and it is stable in thermodynamics, dynamics, and mechanics. The electronic band structure of tower carbon is calculated by Heyd-Scuseria-Ernzerhof hybrid functional. The results show that tower carbon is metallic material. In addition, the anisotropy factor of tower carbon and the directional dependence of Young's modulus, shear modulus, and Poisson's ratio are estimated. Compared with cF320, the tower carbon has less anisotropy.

Keywords: anisotropy; carbon allotrope; direct band gap; large-cell.