Electronic properties of zig-zag carbon nanotubes : a first-principles study
نویسندگان
چکیده
.......................................................................................................... 5 Chapter 1 – Introduction ............................................................................. 8 1.1 Carbon Nanomaterials ............................................................................................9 1.2 Applications of Carbon Nanotubes ........................................................................11 1.3 Objective ................................................................................................................13 Chapter 2 – First-Principles Simulation Techniques ............................... 14 2.1 Schrodinger Equation ............................................................................................15 2.2 Born-Oppenheimer Approximation .......................................................................16 2.3 Hartree-Fock Method .............................................................................................17 2.4 Post Hartree-Fock Methods ...................................................................................20 2.5 Density Functional Theory ...................................................................................22 Chapter 3–Electronic Properties of Zig-Zag Carbon Nanotubes .......... 27 3.
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