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　　低維納米材料因其豐富的物理化學(xué)性質(zhì)引起了工業(yè)界和學(xué)術(shù)界廣泛的關(guān)注,本文基于Mo2C,InSb,和InP3材料,從一維納米管,二維納米片材料考察其在材料電子學(xué),自旋電子學(xué),力學(xué)以及催化反應(yīng)方面的應(yīng)用。全文共分成五個部分,第一個部分是密度泛函理論簡介,第二部分考察單壁Mo2C納米管磁性和電子學(xué)性質(zhì)的第一性原理研究,第三部分是提出來一種類似于磷烯結(jié)構(gòu)的單層InP3,其具有潛在的析氫反應(yīng)性能,第四部分是關(guān)于InSb單層和單壁納米管的結(jié)構(gòu)和電子性質(zhì)的理論研究,第五部分是跟實驗合作,Mo摻雜的W18049中的缺陷態(tài)在光催化固氮方面具有很好的活性。第一部分就是密度泛函理論簡介,采用基于KS理論,解單粒子的薛定諤方程,方法的精度取決于泛函的選擇,常規(guī)體系采用LDA和GGA,對于弱相互作用體系采用D2（3）或vdw-DF等,關(guān)聯(lián)作用比較強(qiáng)的體系,往往采用與軌道相關(guān)的方法,如DFT+U和HSE06等。第二部分是H和T型Mo2C單壁納米管的結(jié)構(gòu)、電子學(xué)和磁性方面的性質(zhì),相同直徑的扶手椅型Mo2C納米管的T相比H相能量更低,然而之子型的H比T的能量更低,特別是H（8,0）的納米管由于結(jié)構(gòu)的畸變比單層的能量還低... 

【文章來源】：中國科學(xué)技術(shù)大學(xué)安徽省 211工程院校 985工程院校

【文章頁數(shù)】：123 頁

【學(xué)位級別】：博士

【文章目錄】：
摘要
ABSTRACT
Chapter 1 Introduction
    1.1 Transitional metal carbides
    1.2 Nanotubes based on Transition metals
    1.3 Electronic properties and applications of layered materials
    1.4 Outline of the dissertation
Chapter 2 Introduction to Density Functional
    2.1 Hartree-Fock approximation:
    2.2 Hohenberg-Kohn theorem
    2.3 Kohn-Sham equations
    2.4 Exchange-correlation functional
    2.5 Basis sets and pseudopotentials
2C Nanotube: A First-Principles Study">Chapter 3 Magnetic and Electronic Properties of Single-Walled Mo₂C Nanotube: A First-Principles Study
    3.2 Introduction
        3.2.1 Molybdenum carbides
        3.2.2 Transition Metal Dichalcogenides Nanotubes
    3.3     Computational Details
    3.4 Results and Discussion
        3.4.1 Structural Properties of T& H-Type Monolayers
        3.4.2 Formation of Nanotubes to Monolayers
        3.4.3 Electronic Properties
        3.4.4 Stability Analysis
        3.4.5 Magnetic Properties
        3.4.6 Electron Localization Function（ELF）
    3.5 Summary
3 monolayer: Promising candidate for Hydrogen Evolution Reaction">Chapter 4 A Phosphorene-like InP₃ monolayer: Promising candidate for Hydrogen Evolution Reaction
    4.2 Introduction
    4.3 Computational Methodology
    4.4 Results and Discussion
        4.4.1 Exfoliation Energy
        4.4.2 Structural Properties
        4.4.3 Dynamical Stability
        4.4.4 Raman and Infrared spectra
        4.4.5 Thermal Stability
    4.5 Electronic properties
3">    4.6 Electron and hole mobility of InP3

    4.7 Optical Absorbance
    4.8 Electrocatalyst for Hydrogen Evolution Reaction （HER）
    4.9 Summary
Chapter 5 Structural and Electronic Properties of InSb Nano-sheet to Single-walled InSb Nanotubes
    5.2 Introduction
    5.3 Models and computational methods
    5.4 Results and Discussions
        5.4.1 Structures and stabilities
        5.4.2 Rolling to nanotube
        5.4.3 Band structures and electronic properties
        5.4.4 Electron and Hole Motilities
        5.4.5 Optical Properties
        5.4.6 Optical absorption coefficient
        5.4.7 Summary
18O₄₉ by Mo Doping: A Strategy for Tuning N₂ Activation towardsSolar-Driven Nitrogen Fixation">Chapter 6 Refining Defect States in W₁₈O₄₉ by Mo Doping: A Strategy for Tuning N₂ Activation towardsSolar-Driven Nitrogen Fixation
    6.2 Introduction
    6.3 Computational Detail
    6.4 Results and Discussion
        6.4.1 Computational model
        6.4.2 Most stable configuration
2O,OH,H and O₂">        6.4.3 Adsorption of H₂O,OH,H and O₂

        6.4.4 Charge Analysis
        6.4.5 Energy Barrier
    6.5 Summary
Chapter 7 Conclusion
References
Acknowledgement
List of Publications


【參考文獻(xiàn)】：
期刊論文
[1]Highly-ordered dye-sensitized TiO2 nanotube arrays film used for improving photoelectrochemical electrodes[J]. XIONG BiTao,WANG ChangRong,LUO JunYan,CHEN BaoXin,ZHOU BaoXue,ZHU ZhiYan.  Science China(Chemistry). 2013(01)



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