兰州大学机构库 >物理科学与技术学院
若干一维材料的第一性原理研究
Alternative TitleFirst-Principles Study of One-dimensional Materials
杜晨磊
Thesis Advisor邓剑波
2010-05-29
Degree Grantor兰州大学
Place of Conferral兰州
Degree Name硕士
Keyword密度泛函理论 复能带理论 纳米线 半金属 隧穿 石墨烯纳米带
Abstract本文基于密度泛函理论研究了几种一维磁性材料。 我们首先介绍了密度泛函理论的发展过程及其理论框架。20世纪60年代密度泛函理论创立,由于其计算精度较高并且计算量适中已经成为计算化学、材料模拟领域中最重要的理论方法之一。 第三章我们基于第一性原理方法系统地研究了一维的硼氮苯环和钒原子交替组成的纳米线,并依据它的复能带结构预测了其可能有很好的自旋过滤效果。 第四章我们研究了若干种过渡金属原子链吸附于锯齿型石墨烯纳米带(ZGNRs)的表面组成地一维体系的电子结构。 第五章我们对我们的现有的工作进行了一个总结,对以后的工作进行了展望。
Other AbstractIn this thesis we investigated several one dimensional materials based on density functional theory.First we gived a short introduction to the development and the basic concept of density functional theory. The density functional theory was founded in 1960', it is widely used in materials simulation and computational chemistry because of its high precision and moderate computational consume.In the third chapter we made a series of investigation to the one-dimensional borazine-vanadium nanowire, finding it could be a good spin filter.In the forth chapter we ininvestigated several nanowires constituted with transition metal element absored on several zigzag graphene nanoribbons(ZGNRs).In the final chapter we made a conclusion for this thesis, and made a plan for the following work.
URL查看原文
Language中文
Document Type学位论文
Identifierhttps://ir.lzu.edu.cn/handle/262010/229431
Collection物理科学与技术学院
Recommended Citation
GB/T 7714
杜晨磊. 若干一维材料的第一性原理研究[D]. 兰州. 兰州大学,2010.
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