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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 size and stable structure of nano-Au clusters are important factors that determine their unique catalytic activity. The Gupta potential function fitted by the experimental data and the Sutton-Chen potential function fitting the parameters by density functional theory are used to describe the interaction between the gold atoms in gold clusters. The most stable structure of At_ (38-90) clusters was optimized by combining two efficient optimization algorithms (called AIOA-DLS algorithm) with dynamic lattice search algorithm (DLS) and adaptive immune optimization algorithm (AIOA) Based on the optimization results, the topological structure, growth pattern and potential energy variation were analyzed. The differences of the two potential functions were compared by analyzing the second-order finite difference of potential energy.