催化学报

催化学报 ›› 2009, Vol. 30 ›› Issue (5): 384-390.

• 研究论文 • 上一篇    下一篇

以第一原理研究二氧化钛纳米粒子热动力学性质

翁盟雄1, 陈权2,3, 朱训鹏1   

  1. 1中山大学机械与机电工程学系, 奈米科技与科学中心, 台湾高雄80424 2美和技术学院信息管理学系, 台湾屏东902 3成功大学工程科学系, 台湾台南701
  • 收稿日期:2009-05-25 出版日期:2009-05-25 发布日期:2013-02-05

A First-Principle Study on Size-Dependent Thermodynamic Properties of Small TiO2 Nanoclusters

WENG Meng-Hsiung1, CHEN Chuan2,3, JU Shin-Pon1,*   

  1. 1Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, Sun Yat-Sen University, Kaohsiung 80424, Taiwan, China 2Department of Information Management, Meiho Institute of Technology, Pingtung 912, Taiwan, China 3Department of Engineering Science, Cheng Kung University, Tainan 701, Taiwan, China
  • Received:2009-05-25 Online:2009-05-25 Published:2013-02-05

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1052

被引次数

4

摘要： 利用第一原理分子动力学研究了二氧化钛纳米粒子(TiO2)n (n = 1~6) 的热动力性质. 使用分子动力学 (molecular dynamics) 和火焰算法 (FIRE algorithm) 获得二氧化钛纳米粒子的最低能量结构, 再利用密度泛函理论 (density functional theory) 进一步计算得到更精确的最低能量结构. 研究得到二氧化钛纳米粒子的几何和结构的热力学效应.

关键词: 第一原理分子动力学, 维也纳从头算模拟软件包, 二氧化钛, 纳米粒子, 熔点

Abstract: The thermodynamics properties of TinO2n (n = 1–6) nanoparticles are investigated by first-principle molecular dynamics simulation. The configurations for TinO2n (n = 1–6) nanoparticles with global minimum energies can be first obtained by molecular dynamics simulation combining the FIRE algorithm. These structures were further refined by the density functional theory simulation. The effect of size and geometry on the thermodynamics properties of TiO2 nanoparticles was also found.

Key words: first-principle molecular dynamics, Vienna ab initio simulation package, titania, nanoparticle, melting point