新型多孔金属碳tetra-C12的第一性原理预测  

First-principles prediction of a new porous metallic carbon tetra-C12

作　　者：庞智博 张茜 穆云超[1] PANG Zhibo;ZHANG Qian;MU Yunchao(School of Materials and Chemical Engineering,Zhongyuan University of Technology,Zhengzhou 450007,China)

机构地区：[1]中原工学院材料与化工学院,河南郑州450007

出　　处：《中原工学院学报》2023年第1期1-5,12,共6页Journal of Zhongyuan University of Technology

基　　金：国家自然科学基金项目(12004016);中原工学院校基本科研业务费专项资金科研团队发展项目(21002129)。

摘　　要：利用基于粒子群优化算法的CALYPSO代码发现了一种新的四方亚稳碳同素异形体tetra-C12,空间群为P-42m。基于密度泛函理论利用第一性原理计算对tetra-C12的热学、声学、力学以及电学性质进行了系统的研究,结果表明tetra-C12具有热力学、动力学、力学稳定性;电子能带结构分析表明:tetra-C12碳具有金属性质;剪切模量和体弹模量的研究表明:tetra-C12碳是一种塑性材料。由于具有独特的三维结构与良好的塑性和导电特性,tetra-C12可作为催化、储氢、复合材料等应用领域的潜在候选材料。Tetra-C12,a new tetragonal carbon allotrope with space group P-42m,is proposed by using a CALYPSO code based on a particle swarm optimization algorithm.The thermal,acoustic,mechanical and electronic properties of tetra-C12 are systematically predicted using first principle calculations within the framework of density function theory.The results show that tetra-C12 is thermodynamically,kinetically and mechanically stable.And the electronic band structure analysis shows that tetra-C12 carbon is metallic in nature.The shear and bulk modulus derived from elastic constant manifest that tetra-C12 carbon is a plastic material.The unique open three-dimensional porous structure with good plastic and conductive properties makes tetra-C12 a potential candidate for applications in catalysis,hydrogen storage and composites.

关 键 词：第一性原理计算 碳同素异形体 金属性 塑性 

分 类 号：O469[理学—凝聚态物理]