二维富勒烯分子网络结构稳定性及电子特性  

Structural stability and electronic properties of two-dimensional fullerene molecular network structures

作　　者：钱昀达 马欣雨 张国强 岳圣瀛 QIAN Yunda;MA Xinyu;ZHANG Guoqiang;YUE Shengying(State Key Laboratory for Strength and Vibration of Mechanical Structure,School of Aerospace Engineeing,Xi'an Jiaotong University,710049 Xi'an,China)

机构地区：[1]西安交通大学航天航空学院,复杂服役环境重大装备结构强度与寿命全国重点实验室,西安710049

出　　处：《应用力学学报》2025年第1期99-108,共10页Chinese Journal of Applied Mechanics

基　　金：国家青年人才基金资助项目(No.GYKP022);陕西省科技基金资助项目(No.2023JC-XJ-02);西安交通大学青年拔尖人才计划A类资助项目(No.LX6J024)。

摘　　要：通过密度泛函理论计算,研究了不同大小的富勒烯分子(C_(20)、C_(24)、C_(36)、C_(60)、C_(72))构建的二维网络结构(准六方相和准四方相)的电子结构特性和力学性质。通过结合能计算,证实了未知二维富勒烯分子网络结构的合理性;通过分析电子局域化函数和差分电荷密度,阐明了二维富勒烯分子网络形成过程中共价键的强弱和电荷转移;通过计算不同网络的电子态密度、能带结构和电子轨道波函数,表明其具有金属态、半金属拓扑态、窄带隙半导体态和宽带隙半导体态等不同的电子结构特性。这些发现揭示了不同尺寸富勒烯分子网络具有丰富的物理化学特性。通过单轴拉伸测试计算发现,二维富勒烯分子网络拥有同二维材料脆性断裂的特征,随着应变的增加,能带的带隙逐渐减小。Density functional theory was calculationed to investigate the electronic structure properties and mechanical characteristics of two-dimensional network structures constructed from different-sized fullerene molecules(C_(20),C_(24),C_(36),C_(60),C_(72)).Two symmetrical structures,the quasi-hexagonal and quasi-tetragonal phases,were explored.By calculating binding energies,we validated the rationality of these unknown two-dimensional fullerene molecular network structures.Through the analysis of electron localization functions and charge density differences,we clarified the strengths and weaknesses of covalent bonds and charge transfer during the formation of two-dimensional fullerene molecular networks.Furthermore,we computed the electronic density of states,band structures,and electron orbital wave functions of various networks,which revealed that two-dimensional network structures possess the diverse electronic structure characteristics,such as encompassing metallic states,semi-metallic topological states,narrow-bandgap semiconductor states,and wide-bandgap semiconductor states.These findings unveil the rich physical and chemical properties of two-dimensional fullerene molecular networks of varying sizes.In addition,two-dimensional fullerene molecular networks exhibit characteristics of brittle fracture similar to those found in two-dimensional materials under uniaxial tension.Furthermore,the bandgap gradually diminishes with the increase of strain.

关 键 词：富勒烯分子 二维分子网络 电子性质 结构稳定性 力学性能 

分 类 号：O641[理学—物理化学]