Title page for etd-0909110-144211


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URN etd-0909110-144211
Author Ken-Huang Lin
Author's Email Address No Public.
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Department Mechanical and Electro-Mechanical Engineering
Year 2009
Semester 2
Degree Master
Type of Document
Language zh-TW.Big5 Chinese
Title The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles
Date of Defense 2010-07-30
Page Count 66
Keyword
  • Tight-binding potential
  • Tungsten
  • Basin-hopping
  • Big-bang
  • Nanoparticle
  • Density functional theory
  • Abstract 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.
    Advisory Committee
  • Jee-Gong Chang - chair
  • Shih-Chieh Hsun - co-chair
  • Hsin-Tsung Chen - co-chair
  • Hui-Lung Chen - co-chair
  • Shin-Pon Ju - advisor
  • Files
  • etd-0909110-144211.pdf
  • indicate in-campus access in a year and off_campus not accessible
    Date of Submission 2010-09-09

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