合金团簇结构优化模拟方法研究

项目名称： 合金团簇结构优化模拟方法研究

项目编号： No.21203002

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 吴夏

作者单位： 安庆师范学院

项目金额： 23万元

中文摘要： 合金团簇的结构优化是设计和制备具有特殊电子、光学和催化等性能材料的重要途径。本项目在前期建立的全局优化算法基础上，针对大尺寸合金团簇结构优化难的问题，吸取快速建模的思想，建立基于构型种子建模方法的优化算法，此外，结合动态建模策略以及进化优化算法的优点设计更高效的动态格点搜索算法，实现大尺寸合金团簇结构的快速优化，并探讨合金团簇结构的稳定性、结构生长规律以及化学组成序列等；探讨用于合金团簇结构优化研究的精确模型，建立基于密度泛函理论的全局优化算法，为研究合金团簇的结构与特殊性质之间的联系提供理论依据；使用基于密度泛函理论优化的结构信息，拟合合金团簇分子模型的参数，并采用所建立的合金团簇结构优化方法，预测不同参数模型合金团簇的结构稳定性。本课题将从新的理论深度阐明团簇结构与性质之间的关系，为新材料研究提供理论支持。

中文关键词： 合金团簇；结构优化；势能函数；优化算法；结构生长

英文摘要： The structural optimization of alloy clusters provides an important route to design and prepare chemical materials with special electronic, optical, and catalytic properties. Based on our previously developed global optimization algorithms, one aim of this work is focused on developing new methods for the optimization of large size alloy clusters, which was proved to be NP-hard problem. Two new optimization algorithms are presented, which absorb the basic idea of static modeling and dynamic modeling, respectively. One based on configurational seed construction and another effective dynamic lattice searching global optimization method based on the merits of dynamic modeling are studied, respectively. Furthermore, the developed methods are applied to optimize large size alloy clusters, and the stability, growth pattern, and chemical ordering sequence of cluster structures are discussed. Moreover, theoretical model with more precision is studied for the optimization of alloy clusters, and global optimization algorithm based on density functional theory (DFT) is designed. The new model will provide theoretical method to study the relationship between cluster structures and their special properties. On the other hand, the structural information after DFT-based calculation will also be used to fit the parameters of al

英文关键词： Alloy clusters；Structural optimization；Potential；Optimization algorithm；Structural growth