分子动力学与第一原理研究二氧化铈(CeO_2)_n(n=1～5)纳米粒子的结构性质(英文)

Structural Properties of (CeO_2)_n(n=1-5) Nanoparticle:Molecular Mechanics and First Principle Studies

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.

Understanding material properties of CeO2 nanoparticles of different sizes is very important for its further applications in the field of catalysis used in solid-oxide fuel cells. In this study, the fast inertial relaxation engine （FIRE） algorithm combined with the simulated annealing method was firstly employed to find the structures of （CeO2）n （ n = 1 - 5 ） with global minimum potential energy. These structures were further refined by the density functional theory （DFT） simulation in order to deeply understand their structural properties.