N2分子在石墨烯表面吸附的密度泛函理论研究毕业论文.doc

\ PAGE \* MERGEFORMATI 本科毕业设计（论文） 题目 N2分子在石墨烯表面 吸附的密度泛函理论研究 学生姓名 学　号 教学院系 理学院 专业年级 指导教师 职　称 单　　位 辅导教师 职 称 单　　位 完成日期 2017 年 6 月 1 日 Southwest Petroleum University Graduation Thesis Density functional theory calculations on nitrogen molecules adsorbed on graphene monolayers Grade: 2013 Name: Ye Lei Speciality: Applied Physics Instructor: Luo Qiang School of sciences 2017-6 PAGE \* MERGEFORMATIV PAGE \* MERGEFORMATIII 西南石油大学本科毕业设计（论文） 摘要 基于密度泛函理论，计算了本征石墨烯和几种替位掺杂石墨烯（掺B、Al、Ga、Pd、Pt和Au元素）对N2的吸附能和吸附高度，并研究了用掺杂石墨烯检测氮气的方法。 本征石墨烯对氮气的稳定吸附位为桥位，吸附能为-0.17eV，为物理吸附。论文研究了替位掺杂B、Al、Ga、Pd、Pt、Au和Mg 元素石墨烯的稳定性，我们发现：用Ga掺杂的石墨烯稳定性较差，不及其同族元素B和Al掺杂的石墨烯稳定性好，三种惰性金属元素Pd、Pt和Au掺杂的石墨烯稳定性较好，而活泼金属Mg掺杂的石墨烯结构不稳定。 替位掺杂Al、Ga、Pd、Pt和Au可显著地增强石墨烯对氮气分子的吸附作用，为化学吸附，且其吸附强度的趋势为Au＞Pt＞Pd＞Al＞Ga。B掺杂石墨烯相对于本征石墨烯而言，吸附氮气的能力有所提高，但仍为物理吸附。对比分析吸附前后所有原子分波态密度，发现吸附系统能量下降的贡献主要来自氮气分子。几种替位掺杂石墨烯吸附氮气后，其电导率发生了不同程度的变化，可用于氮气分子的检测。 关键词：密度泛函理论；石墨烯；吸附；掺杂；氮气检测 Abstract Based on the density functional theory, the adsorption energy and adsorption height of N2 on intrinsic graphene and several alternative dopant graphene (doped with B, Al, Ga, Pd, Pt and Au) were calculated. At the end of this paper, the method of detecting nitrogen molecules by doping graphene was studied. ?The stable adsorption position of the nitrogen molecules on intrinsic graphene is the bridge site, and the adsorption energy is -0.17eV, which is physical adsorption. In this paper, the stability of graphene doped with B, Al, Ga, Pd, Pt, Au and Mg elements are studied. It is concluded that the stability of Ga-doped graphene is poor, Al-doped graphene has good stability, and the stability of the three kinds of inert metal elements (Pd, Pt and Au) doped graphene is better, while the Mg-doped graphene’s structure is unstable.? The addition of Al, Ga, Pd, Pt and Au can significantly enhance the adsorption of nitrogen molecules on graphene, which belong to chemical adsorption.Our analysis shows that adsorption strength follows the doped element trend Au Pt