单原子层二维金属单质的第一性原理计算

FIRST-PRINCIPLES CALCULATION OF TWO DIMENSIONAL ELEMENTAl METALS IN A SINGLE ATOMIC LAYER

任印题

11749108

硕士

材料加工工程

石兴强

2019-05-14

2019-06-30

哈尔滨工业大学

深圳

二维材料自石墨烯被发现以来就受到广泛的研究，二维材料的家族也在不断地壮大。到目前为止，所研究的二维单质材料主要是非金属元素，而对金属元素的研究较少，因为含有金属键的二维金属不同于含有共价键的二维材料，我们知道三维金属倾向于密堆积结构，所以无论是二维金属的制备还是表征都较为困难。然而，实验上也制备出了单原子层厚的二维金属，如锡、铪、钾等。在元素周期表中，绝大部分元素是金属性的，到目前为止，人们只是研究了其中的几个金属的二维结构，或是对于其中常见的金属的二维基本结构进行了研究，但是并没有对电子结构和磁性质进行系统的研究。在磁性方面，当三维块体材料走到二维平面材料时，材料的磁学性质会发生很大的变化。

Since the discovery of graphene, two-dimensional(2D) materials have been extensively studied, and the family of 2D materials has been growing. Up to now, the 2D materials studied are mainly non-metallic elements, but the research on metal elements is less. Because the 2D metal with metal bonds is different from the 2D material with covalent bonds, we know that three-dimensional(3D) metals tend to be densely packed, so it is difficult to prepare and characterize 2D metals. However, 2D metals with single atomic layer thickness, such as Stannene, Hafnium and Potassium, have also been prepared experimentally. In the periodic table of elements, most of the elements are metallic. So far, people have only studied the 2D structure of several metals or the 2D basic structure of common metals, but they have not studied the electronic structure and magnetic properties systematically. In the field of magnetism, when 3D bulk materials go to 2D planar materials, the magnetic properties of materials will change greatly.

第一性原理计算 二维金属材料 单原子层 磁性质

first-principles calculation two-dimensional metal materials monoato- mic layer magnetic propertie

中文

联合培养

南方科技大学

任印题. 单原子层二维金属单质的第一性原理计算[D]. 深圳. 哈尔滨工业大学,2019.