Collision dynamics of cytosine under proton irradiation

Abstract

In the framework of the time-dependent density-functional theory, applied to valence electrons, coupled non-adiabatically to molecular dynamics of ions, the collision dynamics of cytosine impacted by proton is studied. We especially focus on the effect of the collision orientations on the damage of cytosine by choosing two collision orientations taking the oxygen atom on the double bond CO as the collision site with the incident energy of proton ranging from 150 eV to 1000 eV. First, two collision dynamical processes are explored by analyzing the molecular ionization, the ionic position and the kinetic energy, the energy loss of proton and the electronic density evolution. The results show that the damage process of cytosine induced by proton impact is mainly the capture of electrons by proton, the departments of ions and groups as well as the opening of ring. It is found that the orientation has little effect on the loss of the kinetic energy of proton, which is about 21.5[Formula: see text] of the incident energy of proton. Although the scattering angle [Formula: see text] has a polynomial relationship with [Formula: see text] in both cases, it is greatly affected by the orientation. When [Formula: see text] eV, the scattering angle of proton colliding with O along the [Formula: see text]-axis is greater than that of proton colliding with O along the [Formula: see text]-axis. The orientation also has a great effect on the mass distribution of the fragments and the fragmentation route. When proton moves along the [Formula: see text]-axis, the fragmentation route is that O leaves the cytosine and the rest keeps on vibration, while products are not only related to the incident kinetic energy, but also show diversity when proton moves along the [Formula: see text]-axis.