,Theoretical investigations of collision dynamics of cytosine by low-energy (150–1000 eV) proton imp

• 作 者: Zhi-Ping Wang Feng-Shou Zhang Xue-Fen Xu Chao-Yi Qian
• 机 构: Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi 214121, China“,”The Key Labora
• 出 处: 中国物理B（英文版）
• 发表日期: 2020年2期
• 关键词: time-dependent density functional theory cytosine collision proton

Using a real-space real-time implementation of time-dependent density functional theory coupled to molecular dy-namics (TDDFT-MD) nonadiabatically, we theoretically study both static properties and collision process of cytosine by 150–1000 eV proton impact in the microscopic way. The calculated ground state of cytosine accords well with experiments. It is found that proton is scattered in any case in the present study. The bond break of cytosine occurs when the energy loss of proton is larger than 22 eV and the main dissociation pathway of cytosine is the breaks of C1N2 and N8H10. In the range of 150 eV≤Ek≤360 eV, when the incident energy of proton increases, the excitation becomes more violent even though the interaction time is shortened. While in the range of 360 eV