| Abstrakt: |
In this work the possibility of the low-k surface funtionalization under the low-energy noble gas atom irradiation is studied using computer simulations. The calculations were made with the use of the ab initio density functional theory method using molecular dynamics algorithms implemented in the VASP software package. Detailed analysis of the calculated trajectories reveals the conditions under which the impact of incident He, Ne, Ar, and Xe atoms with energies of up to 30 eV can eliminate surface methyl groups responsible for the hydrophobic properties of the surface of these dielectrics. Based on the data obtained, the threshold energy (the minimum atom energy sufficient for the formation of the CH3 radical) is estimated and the features of this process under light and heavy atom irradiation are examined. It is shown that, within the studied energy range, the interaction of Ne, Ar, and Xe with methyl groups is mainly collisional and, therefore, the threshold energy increases with the mass of incident particle. The He atom irradiation, on the contrary, can cause electron-density perturbations around the methyl group, thereby initiating high-intensity atomic vibrations and resulting in elimination of the CH3 radical. [ABSTRACT FROM AUTHOR] |
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