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NSYSU

1. Lin, Ken-Huang. The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2010, NSYSU

The structural and electronic properties of small tungsten nanoparticles Wn (n=2-16) were investigated by density functional theory (DFT) calculation. For the W10 nanoparticle, ten lowest-energy structures were first obtained by basin-hopping method (BH) and ten by big-bang method (BB) with the tight-binding many-body potential for bulk tungsten material. These fifty structures were further optimized by the DFT calculation in order to find the better parameters of tight-binding potential adquately for W nanoparticles. With these modified parameters of tight-binding potentials, several lowest-energy W nanoparticles of different sizes can be obtained by BH and BB methods and then further refined by DFT calculation. According to the values of binding energy and second-order energy difference, it reveals that the structure W12 has a relatively higher stability than those of other sizes. The vertical ionization potential (VIP), adiabatic electron affinity (AEA) and HOMO-LUMO Gap are also discussed for W nanoparticles of different sizes. Advisors/Committee Members: Jee-Gong Chang (chair), Shin-Pon Ju (committee member), Shih-Chieh Hsun (chair), Hui-Lung Chen (chair), Hsin-Tsung Chen (chair).

Subjects/Keywords: Tight-binding potential; Tungsten; Basin-hopping; Big-bang; Nanoparticle; Density functional theory

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Lin, K. (2010). The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0909110-144211

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):

Lin, Ken-Huang. “The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles.” 2010. Thesis, NSYSU. Accessed June 19, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0909110-144211.

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

MLA Handbook (7th Edition):

Lin, Ken-Huang. “The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles.” 2010. Web. 19 Jun 2019.

Vancouver:

Lin K. The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles. [Internet] [Thesis]. NSYSU; 2010. [cited 2019 Jun 19]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0909110-144211.

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

Council of Science Editors:

Lin K. The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles. [Thesis]. NSYSU; 2010. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0909110-144211

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

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