Return to search

The Study of Molecular Mechanics and Density Functional Theory on Structural and Electronic Properties of Tungsten nanoparticles

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.

Identiferoai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0909110-144211
Date09 September 2010
CreatorsLin, Ken-Huang
ContributorsJee-Gong Chang, Shin-Pon Ju, Shih-Chieh Hsun, Hui-Lung Chen, Hsin-Tsung Chen
PublisherNSYSU
Source SetsNSYSU Electronic Thesis and Dissertation Archive
LanguageCholon
Detected LanguageEnglish
Typetext
Formatapplication/pdf
Sourcehttp://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0909110-144211
Rightscampus_withheld, Copyright information available at source archive

Page generated in 0.0019 seconds