Dissertation > Excellent graduate degree dissertation topics show

Theoretical Studies of Nano-Materials and Development of Linear Scaling Electronic Structure Methods

Author: XiangHongJun
Tutor: YangJinLong
School: University of Science and Technology of China
Course: Chemical Physics
Keywords: Carbon nanotubes Metal nanowires Semi-metallic Perturbation theory Fluorine atom Substructure method Nano-materials Localized Boron-doped Transition metal
CLC: TB383.1
Type: PhD thesis
Year: 2006
Downloads: 766
Quote: 3
Read: Download Dissertation

Abstract


With the rapid progress in density functional theory (DFT) and its numerical methods, DFT based first-principles calculation has become a routine method for condensed matter theory, quantum chemistry and material science. Due to the peculiar properties, such as optical, electronic, magnetic, thermal, mechanic properties of nanostructures, nanomaterials have attracted much research interest. Although nano-technology is still on elementary stage, nano-technology based on nano-materials will play an important role in modern economy and development in the 21th Century. Theoretical studies are indispensable for understanding the properties of nano-materials and designing novel nano-materials. On the other hand, since traditional first principles methods are computational demanding, thus it is necessary to develop fast especially linear scaling methods.There are two parts in the dissertation: The first part incuding chapter 1 to chapter 5 focuses on the theoretical studies on various nano-materials. Other materials for instance boron doped diamond superconductor is also considered. In the second part (chapter 6 and chapter 7), we have developed some linear scaling methods to deal with large scale systems.In the first chapter, we introduce the basic concept of DFT and review its recent progress. In electron density based DFT, all ground state properties can be derived from the electron density. Finding good approximation for exchange-correlation functional is one of the main targets in DFT. In the last, we introduce briefly the density functional packages used in the current work.In chapter 2, we focus on boron nitride nanotubes and fluorinated boron nitride nanotubes. The structural, electronic, and vibrational properties of small-radius single-walled BN nanotubes are studied using the density functional method with the local density approximation. The results show that

Related Dissertations

  1. Study on the Synthesis of the Polypyrrole-Cobalt Oxides and Their Catalytic Behavior for the Electroreduction of H2O2,O643.32
  2. Preparation, Characterization and Application of Prussian Blue Composite Nanomaterials,TB383.1
  3. Theoretical Analysis of the Circular Dichroism Spectra of Transition Metal Schiff-Base Complexes,O641.4
  4. Carbon Nanotubes Compound Polymer Film Modified Electrode and Its Application for Electroanalytical Chemistry,O657.1
  5. Eu 3 and nano Eu 2 O 3 of human hepatocytes and hepatoma cell growth,R735.7
  6. 2,6 - diaminopyridine organometallic compounds as precursors Synthesis and Characterization,O627
  7. SnO 2 / CNTs composite Controllable Preparation and Gas Sensitivity Study,TB383.1
  8. Ceria -based materials Preparation and Characterization of Its Properties,TB383.1
  9. Preparation of tungsten oxide based nanomaterials and gas properties,TB383.1
  10. Low- dimensional Nanomaterials solid state synthesis and characterization,TB383.1
  11. MWCNTs and ZnO / SnO 2 Composites and NO gas research,TB33
  12. Syntheses, Structures and Properties of Transition Metal Complexes Based on Pyridyl Ligands,O627.2
  13. Influence of Doping Effect on Zinc Oxide by First Principles Studies,O614.241
  14. Synthesis、Structures and Characters of Coordination Polymers of Aromatic Carboxylic Acid,O631
  15. Study on Preparation of Nano-modified Plant Molluscicide and Its Molluscicidal Synergistic Properties,TQ453
  16. Synthesis of Silver Nanoparticles on Modified Multi-walled Carbon Nanotubes and Their Antimicrobial Effects,TB383.1
  17. Direct Catalytic Conversion of Glucose into Low Carbon Glycols Over Transition Metal Carbide Catalysts,TQ223.162
  18. Preparation of Functional Multi-walled Carbon Nanotubes for Using in Electrochemical Capacitor Materials and Its Electrochemical Performance,TB383.1
  19. Synthesis, Characterization and Catalytic Properties of Vanadium Oxide Nanomaterials,TB383.1
  20. Synthesis, Characterization of Co3O4 /Al2O3 Nanomaterials and Catalytic Degradation on Rhodamine B,TB383.1
  21. Preparation and Properties of EVOH/Carbon Nanotubes Composite Micro/Nanofibers,TB383.1

CLC: > Industrial Technology > General industrial technology > Materials science and engineering > Special structural materials
© 2012 www.DissertationTopic.Net  Mobile