Formation of CH and CH molecules by low energy irradiation with atomic and molecular hydrogen
arXiv:2004.03291 · doi:10.1016/j.radphyschem.2020.109166
Abstract
We study the formation of CH and CH by irradiating a cyclo[]carbon molecule with atomic and molecular hydrogen at impact energy, , in the range of 0.5-25 eV. We utilize the density-functional tight-binding method to perform molecular dynamics simulations to emulate the interaction of a carbon ring when colliding with atomic or molecular hydrogen. From our results, the formation of the CH molecules is likely to occur upon irradiating by H atoms at eV and by H molecules at eV center of mass energy. Formation of CH molecules is only observed at around eV. Our results show that the absorption of hydrogen is more prone in atomic than in molecular hydrogen atmosphere. Thus, we find that the probability of physio-absorption reaches up to 80 \% for atomic projectiles with eV but only up to 10 \% for the molecular ones. Our analysis shows that the deformation of the carbon ring due to the hydrogen bonding produces transition from to hybridization. The angle between the carbon atoms at the locations near to the H bond in the resulting ring is not 120 but instead 110 degrees. No molecular fragmentation of the C ring is observed.