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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.
Therefore, it is very important to understand the properties of different size structures of CeO 2 nanoparticles (n = 1 ~ 5) in the solid oxide fuel cell.In this paper, we use the molecular dynamics ) Calculated with the FIRE algorithm to calculate the minimum energy structure of ceria, further calculations of these structures are carried out using density functional theory to obtain a more accurate minimum energy structure.