Fan Qingyang, Chen Shuaiming, Zhao Yingbo, Yu Xinhai, Yun Sining
College of Information and Control Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, People's Republic of China.
Shaanxi Key Laboratory of Nano Materials and Technology, Xi'an 710055, People's Republic of China.
J Phys Condens Matter. 2022 Jul 7;34(36). doi: 10.1088/1361-648X/ac7c4d.
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, an+hybrid 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.
由于碳在工业和电子技术领域有着广泛的应用，新型碳材料的结构发展一直是理论和实验研究的热点。在这项工作中，基于密度泛函理论提出并研究了一种名为塔碳的混合碳同素异形体，包括其结构、稳定性、电子和力学性能。塔碳的晶体结构类似于中国古典建筑塔楼，因此被命名为塔碳，它属于立方晶系，在热力学、动力学和力学方面都是稳定的。采用Heyd-Scuseria-Ernzerhof杂化泛函计算了塔碳的电子能带结构。结果表明，塔碳是金属材料。此外，还估算了塔碳的各向异性因子以及杨氏模量、剪切模量和泊松比的方向依赖性。与cF320相比，塔碳的各向异性较小。
