1. 研究目的与意义（文献综述包含参考文献）

1 the background and significance of the research

metal cluster science is an interdiscipline of physics and chemistry, which has become a new growth point of material science in recent years. it has many special properties, such as magic number, magnetic stability and surface chemical activity. meanwhile, metal clusters are closely related to many basic science and applied science. therefore, the science of metal clusters has become a hot research topic. the initial study of metal clusters is to understand their stable geometric structures and electronic structures. however, the direct determination of free metal clusters is relatively difficult and it#8217;s a complex global optimization to determine the ground state structure of the metal cluster.

this thesis is based on the density functional theory(dft), quantum chemistry, molecular graphics. at beginning of our research, we will use quantum chemical calculation software ,such as vasp, p4vasp and vesta, to design and calculate the geometric structure, stability, electronic structure, charge distribution, electronic energy state, physical and chemical properties of 13-and 55-atoms fe@cu and cu@fe alloy core-shell particles. we will further discuss the properties#8217; difference between fe@cucu@fe core-shell structure alloy and fecu pure metal.

2. 研究的基本内容、问题解决措施及方案

targets:

1 build and optimization of icosahedron fe₁₃,fe₅₅,cu₁₃ and cu₅₅ core-shell particles.

2 build and optimization of icosahedron fe@cu and cu@fe core-shell particles.