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

doi:10.1088/1674-1056/ab6313

中国物理B ›› 2020, Vol. 29 ›› Issue (2): 23401-023401.doi: 10.1088/1674-1056/ab6313

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

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

Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), Xue-Fen Xu(许雪芬), Chao-Yi Qian(钱超义)

1 Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi 214121, China;
2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

收稿日期:2019-10-07 修回日期:2019-12-12 出版日期:2020-02-05 发布日期:2020-02-05
通讯作者: Zhi-Ping Wang E-mail:zpwang03247@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11905160 and 11635003) and the Natural Science Foundation of Jiangsu Province of China (Grant No. BK20160199).

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

Zhi-Ping Wang(王志萍)¹, Feng-Shou Zhang(张丰收)², Xue-Fen Xu(许雪芬)¹, Chao-Yi Qian(钱超义)¹

1 Department of Fundamental Courses, Wuxi Institute of Technology, Wuxi 214121, China;
2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

Received:2019-10-07 Revised:2019-12-12 Online:2020-02-05 Published:2020-02-05
Contact: Zhi-Ping Wang E-mail:zpwang03247@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11905160 and 11635003) and the Natural Science Foundation of Jiangsu Province of China (Grant No. BK20160199).

摘要/Abstract

摘要： Using a real-space real-time implementation of time-dependent density functional theory coupled to molecular dynamics (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≤E_k≤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 < E_k ≤q 1000 eV, the excitation becomes less violent as the incident energy of proton increases, indicating that the interaction time dominates mainly. We also show two typical collision reaction channels by analyzing the molecular ionization, the electronic density evolution, the energy loss of proton, the vibration frequency and the scattering pattern detailedly. The result shows that the loss of electrons can decrease the bond lengths of C₃N₈ and C₅N₆ while increase the bond lengths of C₄H₁₁, C₅H₁₂ and C₄C₅ after the collision. Furthermore, it is found that the peak of the scattering angle shows a little redshift when compared to that of the loss of kinetic energy of proton.

关键词: time-dependent density functional theory, cytosine, collision, proton

Abstract: Using a real-space real-time implementation of time-dependent density functional theory coupled to molecular dynamics (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≤E_k≤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 < E_k ≤q 1000 eV, the excitation becomes less violent as the incident energy of proton increases, indicating that the interaction time dominates mainly. We also show two typical collision reaction channels by analyzing the molecular ionization, the electronic density evolution, the energy loss of proton, the vibration frequency and the scattering pattern detailedly. The result shows that the loss of electrons can decrease the bond lengths of C₃N₈ and C₅N₆ while increase the bond lengths of C₄H₁₁, C₅H₁₂ and C₄C₅ after the collision. Furthermore, it is found that the peak of the scattering angle shows a little redshift when compared to that of the loss of kinetic energy of proton.

Key words: time-dependent density functional theory, cytosine, collision, proton

中图分类号: (Electronic excitation and ionization of molecules)

34.50.Gb

82.30.Fi (Ion-molecule, ion-ion, and charge-transfer reactions) 87.15.H- (Dynamics of biomolecules)

王志萍, 张丰收, 许雪芬, 钱超义. Theoretical investigations of collision dynamics of cytosine by low-energy (150-1000 eV) proton impact[J]. 中国物理B, 2020, 29(2): 23401-023401.

Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), Xue-Fen Xu(许雪芬), Chao-Yi Qian(钱超义). Theoretical investigations of collision dynamics of cytosine by low-energy (150-1000 eV) proton impact[J]. Chin. Phys. B, 2020, 29(2): 23401-023401.

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

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

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