摘要
纳米金团簇的尺寸与稳定结构是决定其独特催化活性的重要因素。采用由实验数据拟合的Gupta势函数及由密度泛函计算结果拟合参数的Sutton-Chen势函数来描述金团簇中金原子间相互作用。结合动态格点搜索算法(DLS)和自适应免疫优化算法(AIOA)2种高效优化算法(称之为AIOA-DLS算法),优化At_(38-90)团簇的最稳定结构。基于优化结果分析了其拓扑结构、生长规律及势能量的变化规律,并通过分析势能量二阶有限差分比较了2种势函数的差异性。
The catalytic properties and other unique properties of Au clusters is largely due to the dependence on their size and shape. The interaction of Au atoms is described by Gupta potential with experimental-fitted parameters and Sutton-Chen potential with density functional theory （DFT）-fitted parameters. The optimization of Au38-90 clusters is performed by a combination of adaptive immune optimization algorithm and dynamic lattice searching operation, called as AIOA-DLS algorithm. Results show that there exists difference between Gupta and Sutton-Chen potentials by analyzing the second finite difference of the energy.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第11期1333-1336,共4页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(21203002
21171008)
安徽省自然科学基金资助项目(1308085QB29)
