摘要
石墨烯和六方氮化硼(h-BN)属于等电子体.二者具有类似的结构,但导电性能截然不同.石墨烯具有良好的导电性能,但h-BN是电绝缘体.本文基于量子化学计算,通过自然键轨道分析、电子密度拓扑分析、核独立化学位移(NICS)和磁感应电流密度(AICD)等方法对模型分子C24H12及B12N12H12的电子结构进行了分析,对石墨烯和h-BN导电性差异进行了理论解释.研究结果有助于加深学生对等电子体、定域、离域π键等基本概念的理解.
Abstract
Graphene and hexagonal boron nitride(h-BN)are isoelectronic materials.Depite their similar structures,they exhibit stark differences in electrical conductivities.Graphene is an excellent conductivity,while h-BN is an insulator.Based on the quantum chemistry calculations,the electronic structures of model molecules,C24H12 and B12N12H12,have been studied by the topological analysis of electron density,natural bond orbital analysis,nucleus-independent chemical shift,and magnetic induced current density analysis.The study provides theoretical explanations for the conductivity differences between graphene and h-BN.These findings can enhance students'understanding of the fundametal concepts such as isoelectronic species,localization and delocalized π bond.
基金项目
国家级一流本科课程"结构化学"建设项目(2020年度)()
河北省高等教育教学改革研究与实践项目(2022GJJG139)
国家自然科学基金(21973027)
维普
万方数据