基于密度泛函理論對(duì)低維功能化納米材料結(jié)構(gòu)和性質(zhì)的第一性原理研究

1、 分類號(hào)：O657 密級(jí)：不保密 不保密 UDC：543 學(xué)校代碼：11065 碩士學(xué)位論文 基于密度泛函理論對(duì) 基于密度泛函理論對(duì)低維功能化納米材料 低維功能化納米材料結(jié)構(gòu)和性 結(jié)構(gòu)和性質(zhì)的 質(zhì)的第一性原理 第一性原理研究 研究 李浩 指 導(dǎo) 教 師

2、傅愛萍 教授 學(xué)科專業(yè)名稱 分析化學(xué) 論文答辯日期 2017 年 06 月 02 日 Ⅱ Abstract In recent years, the research on the synthesis and properties of nanomaterials has become a popular research field in domestic and abroad. It is the the research to u

3、se various methods to modify the nano materials, which makes the nano materials more suitable for different fields, that has attracted lots of focuses. The study on the properties of modified nano materials will be used

4、to guide the application of experiment and industrialization. In this paper, the structures and properties of carboxyl functionalized carbon nano materials and Germanene - MoS2 heterojunction were studied using the densi

5、ty functional theory to provide reasonable suggestions for experiment and industrial production. Firstly, the carboxyl modified armchair (n, n) and zigzag (n, 0) single-walled carbon nanotubes (CNTs) and different types

6、of graphene were studied by M05-2X/6-31G* method. The effect of the position of modification, the diameter, length and chirality of carbon nanotubes on the acid strength was analyzed. The acid strength of the modified ca

7、rbon nanotubes and graphene were compared. Secondly, the geometry and electronic structure of Ge-MoS2 heterojunction were studied by GGA-PBE method. And the external electric field was added to study the change of the st

8、ructural properties under the action of electric field. It is found that the heterojunction opens a controllable energy gap under the electric field. Finally, the geometry and electronic structure of amino modified carbo

9、n nanotubes were studied at the B97D-6-31G* level. The effect of amino modification on the structure and charge distribution of carbon nanotubes was studied. Keywords: functionalized nanomaterials；density functional the