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NSYSU

1. Li, Jia-yun. Mechanical, Electronic and thermal properties of ultrathin tungsten nanowires and nanotubes.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2014, NSYSU

In this study, the structures of ultrathin W nanowires and nanotubes were predicted by the simulated annealing basin-hopping method (SABH) with the tight-binding potential. The mechanical properities and thermal stability of the W nanowires and nanotubes were further examined by the molecular dynamic (MD) calculation and density functional theory molecular dynamics (DFT-MD) simulation. Furthermore, the oxidation of CO molecules on W helical nanotube has also been investigated by DFT calculations. The mechanical properties results of nanowires and nanotubes are presented that W nanowires and nanotubes possess good ductility and their Young's moduli decrease with decreasing of size. In terms of thermal stability, these W nanowires are still stable at temperatures as high as 1300 K. In the electronic properties, we analyze the PDOS of W nanowires and nanotubes with different sizes to understand orbital hybridization. The results show that one-dimension W nanostructures possess better charge transfer capabilities than bulk W, and the W helical nanotube has the best chemical activity in six structures. Therefore, Eley-Radeal (ER) mechanism is considered for examining and comparing the mechanism of CO oxidation on W helical nanotube and W (111) surface. Then the PDOS of the CO oxidation were analyzed to understand the interaction between W nanotube and adsorbed molecules. The calculations show that the energy barrier for W nanotubes is only 0.468 eV, lower than W(111) surface, this result means that W nanotubes have good catalytic activity which can be replaced other structures as catalysts. Advisors/Committee Members: Hsin-Tsung Chen (chair), Jian-Ming Lu (chair), Jenn-Sen Lin (chair), Jin-Yuan Hsieh (chair), Shin-Pon Ju (committee member).

Subjects/Keywords: CO oxidation; W nanowire; W nanotube; partial density of states; Molecular dynamics; Density functional theory

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APA (6th Edition):

Li, J. (2014). Mechanical, Electronic and thermal properties of ultrathin tungsten nanowires and nanotubes. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0718114-124252

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Li, Jia-yun. “Mechanical, Electronic and thermal properties of ultrathin tungsten nanowires and nanotubes.” 2014. Thesis, NSYSU. Accessed June 26, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0718114-124252.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Li, Jia-yun. “Mechanical, Electronic and thermal properties of ultrathin tungsten nanowires and nanotubes.” 2014. Web. 26 Jun 2019.

Vancouver:

Li J. Mechanical, Electronic and thermal properties of ultrathin tungsten nanowires and nanotubes. [Internet] [Thesis]. NSYSU; 2014. [cited 2019 Jun 26]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0718114-124252.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Li J. Mechanical, Electronic and thermal properties of ultrathin tungsten nanowires and nanotubes. [Thesis]. NSYSU; 2014. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0718114-124252

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

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