Chinese Journal of Catalysis

Chinese Journal of Catalysis ›› 2008, Vol. 29 ›› Issue (11): 1117-1121.

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Structural Properties of (CeO2)n(n=1-5) Nanoparticle: Molecular Mechanics and First Principle Studies

CHEN Chuan1,2, CHEN Hui-Lung3, WENG Meng-Hsiung4, JU Shin-Pon4*, CHANG Jee-Gong5, CHANG Ching-Sheng4   

  1. 1 Department of Information Management, Meiho Institute of Technology, Pingtung 912, Taiwan, China; 2 Department of Engineering Science, Cheng Kung University, Tainan 701, Taiwan, China; 3 Department of Chemistry, Taiwan Normal University, Taipei 116, Taiwan, China; 4 Department of Mechanical and Electro-Mechanical Engineering;Center for Nanoscience and Nanotechnology, Sun Yat-Sen University, Kaohsiung 80424, Taiwan, China; 5 Center for High-Performance Computing, Tainan 701, Taiwan, China
  • Received:2008-11-25 Online:2008-11-25 Published:2012-08-17

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Abstract: The FIRE algorithm combined with the simulated annealing method w as firstly employed to find the structures of (CeO2)n (n=1-5) with g lobal minimum potential energy. These structures were further refined by the density functional theory simulation in order to deeply understand their structu ral properties.

Key words: FIRE algorithm, molecular dynamics simulation, density functional theory, ceria nanoparticle