Composites of a carbon nanotube and graphene with the adsorption of transition-metal atomic chains: A first-principles study

• Main Authors: Hsu, Ting Wei, 許庭維
• Other Authors: Yang, Chih Kai
• Format: Others
• Language: zh-TW
• Online Access: http://ndltd.ncl.edu.tw/handle/d2eftr

碩士 === 國立政治大學 === 應用物理學系 === 103 === Carbon IV A family, because each carbon atom 2S and 2P orbital, so there are four vacancies can be filled electronic. Carbon allotropes there are many types, the most common are graphite, diamond and graphene. Physical properties (appearance, hardness, conductivity) between these allotropes are great differences. So, I find two of the most popular early to calculate the material, a carbon nanotube of material, its energy band structure may change with the length of the radius. Another material is graphene nanoribbon , it has the characteristics of a semiconductor, and electronic properties of its border width related structures and materials. Interactions between carbon nanotubes and graphene nanoribbon mainly from the Van der Waals force, but Van der Waals force is very weak force. So I chose a transition metal wire, put it between the two, the purpose is to strengthen the bond capacity between each other. Because the transition metal has 3d orbitals, it's properties a significant difference with the other elements. There are metal magnetic principle needs to be done to explain the electron spin and the structure of its orbital angular momentum, so in accordance with the atomic arrangement, to go further investigate the effect of the magnetic structure. Therefore, I would like to explore with carbon nanotubes and nano-graphite and composite materials in adsorption between transition metal wire, the paper using Vienna Ab initio Simulation Package (VASP) and using the local density approximation (local-density approximation, LDA ) and projected expansion wave method (projector augmented-wave method, PAW) model to calculate this structure, analyze magnetic distribution, energy bands, charge density and so on.