声明
摘要
ABSTRACT
Table of content
List of Figures
List of Tables
Chapter 1 Introduction
1．1 Rational design of functional materials for low-dimensional systems
1．2 Functional molecules
1．2．1 General background of molecular rotor
1．2．2 Driven rotors and random rotors
1．2．3 MD simulation of molecedar rotors
1．3 Graphene-based systems：extended line defects
1．3．1 Introduction of graphene
1．3．2 Extended line defects in graphene
1．4 Polar surface of ZnO
References
Chapter 2 Theories and computational methods
2．1 Why ab initio MD simulation?
2．2 AIMD
2．2．1 Born-Oppenheimer MD
2．2．2 Hartree-Fock approximation
2．2．3 DFT
2．2．4 Imposing temperature：Nosé thermostats
2．3 Electronic structure theories
2．3．1 Geometry optimization
2．3．2 STM simulation
2．4 Computational packages
2．4．1 Spanish Initiative for Electronic Simulation with Thousands of Atoms (SIESTA) based on DFT
2．4．2 Gaussian based on DFT
References
Chapter 3 Prediction of a random rotor molecule
3．1 Introduction
3．2 Computational methods and details
3．2．1 Optimization method
3．2．2 Moleeular dynamics simulations
3．3 Results and discussion
3．3．1 Isomer conformations
3．3．2 IR spectnma and vibrational modes
3．3．3 Molecular dynamics results and discussion
3．4 Conclusion
References
Chapter 4 Design of a new type of extended line defects in graphene
4．1 Introduction
4．2 Models and computational details
4．3 Results and discussion
4．4 Conclusion
References
Chapter 5 Inducing extended line defects in graphene by linear adsorption of C and N atoms
5．1 Introduction
5．2 Computational details and models
5．3 Results and diseussion
5．3．1 Optimized structures
5．3．2 Critical transformation conditions
5．4 Conclusion
References
Chapter 6 Atomic nitrogen chemisorption on graphene with extended line defects
6．1 Introduction
6．2 Models and methods
6．3 Results and discussion
6．3．1 Relaxed structures and adsorption energies
6．3．2 Magnetism analysis
6．4 Conclusion
References
Chapter 7 Stabilizing reconstruction of the ZnO (0001) polar surface
7．1 Introduction
7．2 Computational details
7．3 Results and discussion
7．3．1 MD observations
7．3．2 Stability and polarity for various models
7．4 Conclusion
References
Chapter 8 Summary
Acknowledgment
List of Publications
