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 £\-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.
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0829111-141642 |
| Date | 29 August 2011 |
| Creators | Lin, Kuan-Fu |
| Contributors | Jin-Yuan Hsieh, Jeng-Han Wang, Che-Hsin Lin, Jenn-Sen Lin, Shin-Pon Ju |
| Publisher | NSYSU |
| Source Sets | NSYSU Electronic Thesis and Dissertation Archive |
| Language | Cholon |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0829111-141642 |
| Rights | user_define, Copyright information available at source archive |
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