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.
摘要：
新型碳材料的结构开发一直是理论和实验研究的热点,由于碳在工业和电子技术领域具有广泛的应用。在这项工作中,ansp2+sp3杂化碳同素异形体，命名为碳塔，基于密度泛函理论，包括它的结构，稳定性,电子和机械性能。塔碳的晶体结构就像中国古典建筑塔，所以它被命名为塔碳，属于立方晶系，它在热力学中是稳定的，动力学,和力学。用Heyd-Scuseria-Ernzerhof混合功能计算塔碳的电子能带结构。结果表明，塔碳是金属材料。此外,塔碳的各向异性因子和杨氏模量的方向依赖性，剪切模量，和泊松比的估计。与cF320比拟，塔碳具有较小的各向异性。
