研究离子与物质之间的相互作用是理解材料辐照效应的基础，它对核工程、航空航天工程以及放射医学等应用领域都有重要意义。本项目结合国内外关于半导体材料电子阻止本领的最新研究进展，采用第一性原理分子动力学方法研究低能离子在半导体中电子能损的微观机制。研究内容如下：（1）建立低能离子与半导体碰撞的非绝热量子分子动力学模型，使之能合理地描述半导体的电子结构对电子激发的影响，以及离子引入的带隙态在电子激发过程中所起的作用；（2）通过将靶原子的内壳层电子构型添加在其原子势函数中，探索影响内层电子激发的物理因素，研究靶材料内层电子激发的物理机制及其对电子阻止的贡献；（3）研究高电荷态离子所载电荷量和入射速度对电荷转移机制的影响，以及离子能量损失与电荷损失之间的关系。本项目的实施将增进人们对低能离子在半导体中电子阻止本领微观物理机制的理解。

The study of the interaction between ions and matter is the basis for understanding the irradiation effects in materials, it is of great interest from the point of view of applications ranging from nuclear engineering to aerospace engineering and radiotherapy. Following with the latest research progress on the electronic stopping power, this project aims to study the micro-mechanism of the electronic energy loss when the low-energy ions are traversing the semiconductor materials by employing first-principles molecular dynamics. The research contents are as follows: (1) The non-adiabatic quantum molecular dynamics model of low-energy ions colliding with semiconductors will be established, so that the influences of the electronic structure of semiconductor on electronic excitation and the roles played by the gap states in promoting the valence electrons can be reasonably described. (2) By adding the inner shell electron configuration of the target atom into its atomic potential function, the physical factors affecting the inner shell electron excitation are explored, the physical mechanism of the inner electron excitation of the target material and its contribution to electronic stopping are studied. (3) The effects of the amount of charge and the incident velocity of highly charged ions on the mechanism of charge transfer, and the relationship between ion energy loss and charge loss are investigated. The implementation of this project will enhance the understanding of the microscopic physical mechanism of the electronic stopping power of low-energy ions in semiconductors.