催化学报

催化学报 ›› 2008, Vol. 29 ›› Issue (11): 1117-1121.

• 研究论文 • 上一篇    下一篇

分子动力学与第一原理研究二氧化铈(CeO2)n (n=1～5)纳米粒子的结构性质

陈权1,2, 陈辉龙3, 翁盟雄4, 朱训鹏4, 张自恭5, 张庆升4   

  1. 1 美和技术学院信息管理学系, 台湾屏东 912; 2 成功大学工程科学系,台湾台南 701; 3 台湾师范大学化学系, 台湾台北 116; 4 中山大学机械与机电工程学系 纳米科技与科学中心, 台湾高雄 80424; 5 高速计算机中心, 台湾台南 701
  • 收稿日期:2008-11-25 出版日期:2008-11-25 发布日期:2012-08-17

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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726

被引次数

5

摘要： 二氧化铈纳米粒子(CeO2)n(n=1～5)材料为固态氧化燃料电池中的催化剂,因此了解其不同尺寸结构的性质是非常重要的. 在本论文中使用分子动力学 (molecular dynamics) 模拟结合火焰算法(FIRE algorithm) 计算得到二氧化铈的最小能量结构. 再应用密度泛函理论方法 (density functional theory)对这些结构进一步计算,得到更精确的最低能量结构.

关键词: 火焰演算法, 分子动力学模拟, 密度泛函理论, 二氧化铈纳米粒子

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