Ni cluster and O_2 surface interaction. Force and energy characteristics.

摘要

The model of oxidization process at the surface of Ni_(14) cluster is studied at the level of ab initio DFT method in order to confirm the oxidization preference of Ni cluster surface in reaction with the atomic oxygen and the O_2 molecule that occurs at the oxidation of Ni cluster surface in reaction nitric oxide in the gas sensors. Existing results for laser vaporized small Ni clusters show the importance of initial oxidation for promotion of nitric oxide reactions with Ni cluster anions. Our results relate to the scale of clusters that already can form the preferred fcc unit cells. The atomic and molecular oxidization sites show the similar coupling energy with the Ni cluster but the different mobility in the identical calculation conditions.