| Summary: | 碩士 === 國立中山大學 === 機械與機電工程學系研究所 === 99 === In this study, we used the molecular statics, molecular dynamics, and density function theory to investigate structural, electronic, and mechanical properties of ultra-thin silica nanowires. There are two parts in this study. In the first part, we used basin-hopping method to get different diameters of silica nanowires, nemed 2MR, 2MR-2O, 3MR-3O, 4MR-4O, 5MR-5O, 4MR-3f, 4MR-4f, and 4MR-5f. The various silica nanowires were optimized by density function theory to obtain the projected density of states, Mulliken charge, and electronic density difference, and we also compared this results to α-quartz. In the second part, the molecular dynamics simulations were performed to investigate deformation behavior of silica nanowires under axial tensile loading at 10K. The Young’s modulus increases when the diameter decreases. We also
used angular correlation function to study the mechanical properties and variation of structures.
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