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Chin. Phys. B, 2022, Vol. 31(6): 063401    DOI: 10.1088/1674-1056/ac4900
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Collision site effect on the radiation dynamics of cytosine induced by proton

Xu Wang(王旭)1, Zhi-Ping Wang(王志萍)1,†, Feng-Shou Zhang(张丰收)2, and 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
Abstract  By combing the time-dependent density functional calculations for electrons with molecular dynamics simulations for ions (TDDFT-MD) nonadiabatically in real time, we investigate the microscopic mechanism of collisions between cytosine and low-energy protons with incident energy ranging from 150 eV to 1000 eV. To explore the effects of the collision site and the proton incident energy on irradiation processes of cytosine, two collision sites are specially considered, which are N and O both acting as the proton receptors when forming hydrogen bonds with guanine. Not only the energy loss and the scattering angle of the projectile but also the electronic and ionic degrees of freedom of the target are identified. It is found that the energy loss of proton increases linearly with the increase of the incident energy in both situations, which are 14.2% and 21.1% of the incident energy respectively. However, the scattering angles show different behaviors in these two situations when the incident kinetic energy increases. When proton collides with O, the scattering angle of proton is larger and the energy lost is more, while proton captures less electrons from O. The calculated fragment mass distribution shows the high counts of the fragment mass of 1, implying the production of H+ fragment ion from cytosine even for proton with the incident energy lower than keV. Furthermore, the calculated results show that N on cytosine is easier to be combined with low-energy protons to form NH bonds than O.
Keywords:  time-dependent density functional theory      cytosine      proton-induced collision      fragmentation  
Received:  04 October 2021      Revised:  23 December 2021      Accepted manuscript online:  07 January 2022
PACS:  34.50.Gb (Electronic excitation and ionization of molecules)  
  82.30.Fi (Ion-molecule, ion-ion, and charge-transfer reactions)  
  87.15.H- (Dynamics of biomolecules)  
Fund: This work was supported by the National Natural Science Foundation of China (Grant Nos. 11905160 and 11635003), the ‘333’ Project of Jiangsu Province, China (Grant No. BRA2020327), the Science Foundation of Wuxi Institute of Technology (Grant No. ZK201903).
Corresponding Authors:  Zhi-Ping Wang     E-mail:  zpwang03247@163.com

Cite this article: 

Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义) Collision site effect on the radiation dynamics of cytosine induced by proton 2022 Chin. Phys. B 31 063401

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