硼氮掺杂石墨烯导电性及电荷分布的研究  

Electronic properties and charge distributions of nitrogen-/boron-doped graphene

作　　者：杨忠志[1] 战立堂 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029 [2]辽宁师范大学物理与电子技术学院,辽宁大连116029

出　　处：《商丘师范学院学报》2013年第9期1-5,共5页Journal of Shangqiu Normal University

基　　金：国家自然科学基金资助项目(No.21133005)

摘　　要：利用密度泛函理论(B3LYP/6-31G(d,p))方法,对所选取的掺杂硼氮石墨烯分子模型进行了优化.比较其(LUMO-HOMO)能隙,可以得出,在石墨烯锯齿形边缘掺杂一个硼或氮原子会对其电子特性产生规律性的影响.为了更直观的分析掺杂硼氮原子对石墨烯的影响,绘制了掺杂石墨烯态密度图.通过观察态密度图得出掺杂一个硼或氮原子会降低石墨烯导电性.在掺杂石墨烯中定义了掺杂物的ABEEMσπ标号以HF/STO-3G方法计算的体系电荷为基准,拟合确定了所定义标号的ABEEMσπ参数之后,应用其计算的掺杂石墨烯的电荷分布与从头算计算结果一致.结果表明此模型可用于计算此类大分子体系的电荷分布.In this work we focus on graphene molecules with hybrid atoms of boron or nitrogen .All the structures are optimized by the B3LYP/6-31G(d,p) method.It is found that the electronic structures of the doped graphene nanoribbon are different from those of pure graphene .In order to analyze those electronic structures distinctly ,we protract the DOS of doping graphenes .The ABEEMσπparameters of doping graphene were determined based on the charge distribution calculated by the HF/STo -3G method.According to our calculation, the charge distributions of doping graphene from the ABEEMσπmodel are consistent well with the results from the ab initio calculations .It can be seen that our model can be used for larger molecular systems mentioned above .

关 键 词：密度泛函理论 原子键电负性均衡原理 掺杂石墨烯 能隙 电荷分布 

分 类 号：O627[理学—有机化学]