支撑二元过渡金属团簇磁各向异性能的调控研究

项目名称： 支撑二元过渡金属团簇磁各向异性能的调控研究

项目编号： No.11464038

项目类型： 地区科学基金项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 葛桂贤

作者单位： 石河子大学

项目金额： 50万元

中文摘要： 二元过渡金属团簇因其组分的可控性、异类原子之间相互作用的多样性以及电子耦合作用的复杂性为团簇磁各向异性能的调控提供了更加丰富的途径。本项目拟采用遗传算法、Monte Carlo方法结合第一性原理对graphene支撑的二元过渡金属团簇结构和磁各向异性能的调控展开系统而深入地研究。探寻支撑二元过渡金属团簇的结构和磁各向异性能随尺寸、元素组分和配比的变化规律，分析表面环境对团簇结构和磁各向异性能的影响，探讨支撑团簇的结构和磁各向异性能随外场、注入电荷的响应关系。项目预期将找到几种具有较大磁各向异性能的支撑二元过渡金属团簇以及调控团簇磁各向异性能的途径，阐明调控磁各向异性能的物理机制，预测可能具有较大磁各向异性能的二元过渡金属团簇。本项目的顺利实施与成功将丰富对过渡金属团簇物性调控的认识，为团簇在高密度磁存储材料中的应用奠定理论基础。

中文关键词： 二元过渡金属团簇；磁各向异性能；第一性原理；自旋-轨道耦合

英文摘要： The binary transition metal clusters provides a more abundant way to modulate the magnetic anisotropy energy of cluster because of the controllable component, the diversity interaction of heterogeneous atoms, and the complexity of the electronic coupling. In this project, we will systematically investigate the manipulation of strucutres and magnetic anisotropy energy of binary transition metal clusters in a graphene sheet using genetic algorithm, Monte Carlo method combining with first principle calculation. We will search for the variations of structures and magnetic anisotropy energy for the supporting binary transition metal clusters with the changes of cluster size, component and proportion and analyze the effect on structures and magnetic anisotropy energy for the late transition metal binary clusters from surface environment while discuss the response of the structures and magnetic anisotropy energy of supporting-cluster to external electric field and injected charge. The aim of this project is to find several supporting-cluster with large magnetic anisotropy energy and ways regulating magnetic anisotropy energy of clusters, and illuminate the physical essence of the modulation for magnetic anisotropy energy of clusters, and predict the binary transition metal clusters with large magnetic anisotropy energy. The successful implementation of the project will enrich the cognition to the manipulation of physical properties for transition metal clusters. Furthermore, it will provide theoretical foundation for application of clusters in high-density magnetic storage.

英文关键词： Binary transition metal clusters;Magnetic anisotropy energy;The first principles;Spin-orbit coupling