稀土金属团簇的全局最优结构预测及电子结构分析

项目名称： 稀土金属团簇的全局最优结构预测及电子结构分析

项目编号： No.21303001

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 冯燕

作者单位： 江苏教育学院

项目金额： 25万元

中文摘要： 研究稀土金属团簇的稳定结构，有助于探索稀土金属纳米材料的物理化学性质本质。但由于稀土元素具有特殊的f电子和丰富的能级，在预先缺乏团簇结构信息的情况下，结构建模的方法很难构建团簇的低能结构，因此对稀土金属团簇的结构优化非常困难。本项目拟用遗传算法和密度泛函（ADF软件包）相结合的团簇结构全局优化算法，利用ADF软件在处理复杂的开壳层过渡金属元素时具有的快速收敛、稳定性好的优势，预测稀土金属团簇的全局最优结构，分析基态的几何结构和电子结构，比较稀土金属团簇与其它金属团簇最优结构的异同，建立稀土金属团簇全局最优结构数据库，为稀土金属纳米晶结构与性质的研究、稀土金属纳米团簇自组装以及对团簇表面修饰的实验或模拟提供理论依据及指导。

中文关键词： 全局优化；稀土金属团簇；Eun 团簇最优结构；Ybn 团簇最优结构；Hgn 团簇最优结构

英文摘要： The stable structures of rare earth metal clusters are of great importance to understand the physical and chemical properties of the rare earth metal nanomaterials. Because of the unique configuration of 4f electrons and the rich structures of their energy levels, it is not easy to simulate the low-lying energy structures by molecular modeling methods,if we know nothing about the cluster structures in advance. Hence, it is very difficult to optimize the structures of rare earth clusters. In this project, because the ADF package converge rapidly and has a good stability in dealing with the open shell transition-metal elements, the genetic algorithm combined with density functional theory (ADF soft package) will be used to efficiently predict the global minimum structures of rare earth metal clusters. The electronic structures will also be analyzed. The difference of global minimum structures of rare earth metal clusters with those of other metal clusters will be investigated. The global minimum structure database of rare earth metal clusters will also be established. This project will provide the theoretical guidance and reference for the experiment or simulation concerning the rare earth metal nanocrystals, the self-assembly or the surface modification of rare earth metal nanoclusters to obtain the unique functi

英文关键词： Global optimization；Rare earth clusters；optimal structures of Eun clusters；optimal structures of Ybn clusters；optimal structures of Hgn clusters