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.
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0909110-144211 |
| Date | 09 September 2010 |
| Creators | Lin, Ken-Huang |
| Contributors | Jee-Gong Chang, Shin-Pon Ju, Shih-Chieh Hsun, Hui-Lung Chen, Hsin-Tsung Chen |
| 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-0909110-144211 |
| Rights | campus_withheld, Copyright information available at source archive |
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