兰州大学机构库 >物理科学与技术学院
石墨烯吸附性质的第一性原理研究
Alternative TitleFirst-Principles Study of adsorbability of graphene
户蕾博
Thesis Advisor胡显茹
2011-05-27
Degree Grantor兰州大学
Place of Conferral兰州
Degree Name硕士
Keyword密度泛函理论 态密度 储氢 纳米材料 石墨烯 吸附
Abstract本文基于密度泛函理论研究了石墨烯吸附性质,包括吸附过渡金属原子和掺杂石墨烯储存氢气。石墨烯是由碳原子按六角晶格结构排布的碳单质,各个碳原子间连接非常柔韧,因而结构非常稳定。基于它的化学结构,石墨烯具有许多独特的物理和化学性质,比如高表面积,高导电性,高强度,容易修饰等。近来,石墨烯由于其巨大的表面和奇特性质吸引了很多的关注,越来越多的科研工作者对纯石墨烯和掺杂石墨烯储存小分子或者气体进行着理论和实验上的研究。而密度泛函理论就是一种很有效的研究电子结构的理论方法。我们首先介绍了密度泛函理论的发展过程及其理论框架。量子力学创立之初只能计算最简单的氢原子,几年之后E. A. Hylleraas和D. R. Hartree才分别利用变分方法和自洽场方程来计算出了氦原子的基态;随后V. Fock改良了D. R. Hartree的自洽场方法提出了著名的哈特利-福克方法,这种方法是很多现代电子结构计算方法的原型;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。
Other AbstractIn this thesis, we investigated the adsorption of graphene based on density functional theory(DFT), including transition metal adatom adsorption on graphene and Titanium-Embedded Graphene as High-Capacity Hydrogen-Storage Media.Graphene is a two-dimensional(2D) honeycomb-structured lattice of carbon atoms. The bonding is very strong and graphene is highly stable. Based on its chemical structure, graphene has many unique physical and chemical properties, such as high surface area, high conductivity, high strength, easy to modify and so on. Recently, graphene, due to its large surface and unusual nature, attracted a lot of attention, and a growing number of researchers research on that pure and doped graphene storage small molecules or gases though theoretical and experimental methods. DFT is a very useful theoretical method to study this kind of materials.At first we gived a short introduction to the development and the basic concept of DFT. Only simple H atom can be calculated by quantum mechanics at the very beginning of its foundation. Several years later, E. A. Hylleraas and D. R. Hartree calculated the ground state of Helium atom by variational and self-consistent field method, respectively; V. Fork improved the self-consistent field method forming the well-know Hartree-Fork method. This method is the prototype of many modern methods for electronic structure calculation, The DFT was founded in 1960’s, it is widely used in materials simulations and computational chemistry because of its high precision and moderate computational consumption.
URL查看原文
Language中文
Document Type学位论文
Identifierhttps://ir.lzu.edu.cn/handle/262010/229372
Collection物理科学与技术学院
Recommended Citation
GB/T 7714
户蕾博. 石墨烯吸附性质的第一性原理研究[D]. 兰州. 兰州大学,2011.
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