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Understanding how the electronic excitation of DNA changes in response todifferent high-energy particles is central to advancing ion beam cancertherapy. While protons have been the predominant ion of choice in beam cancertherapy, heavier ions, particularly carbon ions, have drawn significantattention over the past decade. Carbon ions are expected to transfer largeramounts of energy accordingly to the linear response theory. However, themolecular-level details of the electronic excitation under heavier ionirradiation remain unknown. In this work, we use real-time time-dependentdensity functional theory simulations to examine the quantum-mechanical detailsof DNA electronic excitations in water under proton, alpha-particle, and carbonion irradiation. Our results show that the energy transfer does indeed increasefor the heavier ions, while the excitation remains highly conformal. However,the increase in the energy transfer rate, measured by electronic stoppingpower, does not match the prediction by the linear response model, even whenaccounting for the velocity-dependence of the irradiating ions charge. Thesimulations also reveal that while the number of holes generated on DNAincreases for heavier ions, the increase is only partially responsible for thelarger stopping power. Larger numbers of highly energetic holes formed from theheavier ions also contribute significantly to the increased electronic stoppingpower.

the journal of physical chemistry. b

Ion Type Dependence of DNA Electronic Excitation in Water under Proton,  alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation  Study