Sun Ya-Ting, Wang Feng, Gao Cong-Zhang
School of Physics, Beijing Institute of Technology, Beijing 100081, China.
Institute of Applied Physics and Computational Mathematics, Beijing 100088, China.
Phys Chem Chem Phys. 2024 Jun 26;26(25):17599-17608. doi: 10.1039/d4cp00504j.
We conducted a study on the trajectory-dependent threshold effects of proton stopping power in LiF nanosheets using time-dependent density functional theory non-adiabatically coupled to the molecular dynamics. This study covered protons with initial velocities in the range of 0.1-1.0 a.u., offering a vast amount of detailed information on the electronic structure during the stopping process with superior spatial and temporal resolution. Our results show that the impact parameters of incident protons play a crucial role in determining the threshold behavior of proton stopping power in LiF nanosheets. Most importantly, we found that close collisions do not exhibit a discernible threshold. In addition, the research results also revealed the time dependence of the number of electrons occupying the atomic orbitals of F and Li as protons pass through the nanosheets.
我们使用与分子动力学非绝热耦合的含时密度泛函理论，对LiF纳米片中质子阻止本领的轨迹依赖阈值效应进行了一项研究。该研究涵盖了初始速度在0.1 - 1.0原子单位范围内的质子，以卓越的空间和时间分辨率提供了关于阻止过程中电子结构的大量详细信息。我们的结果表明，入射质子的碰撞参数在确定LiF纳米片中质子阻止本领的阈值行为方面起着关键作用。最重要的是，我们发现近距离碰撞没有表现出可辨别的阈值。此外，研究结果还揭示了质子穿过纳米片时，占据F和Li原子轨道的电子数量的时间依赖性。
