Study on mechanical and electronic properties of one-dimensional zinc oxide nanostructure by Molecular Dynamics and Density Functional Theory

• Main Authors: Chia-Hung Lee, 李家紘
• Other Authors: Shin-Pon Ju
• Format: Others
• Language: zh-TW
• Published: 2010
• Online Access: http://ndltd.ncl.edu.tw/handle/28100360619733676440

碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 98 === In this study, we employed density functional theory (DFT) and molecular dynamics (MD) to investigate the mechanical and electronic properties of one-dimensional zinc oxide nanostructure. This study can be arranged into two parts: In part I: We investigated the mechanical and electronic properties of one-dimensional zinc oxide nanostructure under axial mechanical deformations by density functional theory. In this case, we could find both the highest occupied molecular orbital and the lowest unoccupied molecular orbital gap (HOMO-LUMO gap) and value of radial buckling will decrease linearly with the increase of axial strain. The changes of bond lengths and bond angles show the variation of nanostructure dependence to the increase of axial strain. This study also used partial density of state (PDOS), bond order (BO) and deformation density to analyse the differences of the electronic properties between the zinc oxide nanotubes under axial strain. In part II: This study, which employed molecular dynamics combines Buckingham and Core-Shell potentials, shows the different physical parameters, such as yield stress, young’s modulus and slip vector to research the mechanical behavior and variation of structure of nanotube under axial strain.