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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

A Density Functional Study on Mechanical and Electronic Properties of Single-Wall Silicon-Carbon Nanotube under the Deformation by External Force

Lee, Shin-Chin 20 August 2009 (has links)
In this thesis, mechanical and electronic properties of a (4,4) SiC nanotube under different tensile strain were investigated by density functional theory (DFT) calculation. The HOMO-LUMO gap of nanotube will significantly decrease linearly with the increase of axial strain. Two different slopes are found before and after an 11% strain in the profile of HOMO-LUMO gap versus strain. The partial density of states, bond order and electronic deformation density were discussed for demonstrating the strain effect on the electronic properties of SiC nanotube under axial strain. The adsorption mechanism of CO on SiC nanotubes with different axial strains as well as the charge distributions after the adsorption were also discussed.

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