Mechanisms of creation and destruction of polyhalide V centers in irradiated AHC
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The mechanisms of creation and destruction of polyhalide V centers in AHC were modeled by the MNDO semiempirical quantum-chemical method. It is shown that X 3 − molecules dissociate from the ground state into X 2 0 and X− and from the triplet state into X 2 − and X0, whereas X 5 − and X 7 − molecules dissociate into X 3 − and X 2 0 and X 5 − and X 2 0 , respectively. At room temperatures, X 3 − or larger aggregates, which consist only of X 3 − centers, form stable polyhalide V centers. It is shown that the thermal stability decreases when going along the series X 3 − , X 5 − , and X 7 − . The radiation-induced instability of stable F centers in AHC at room temperatures is associated with the destruction of X 3 − centers and the thermal instability of X 5 − and X 7 − centers.
KeywordsTriplet State Dissociation Energy Versus Center Stable Defect Prolonged Irradiation
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