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• W2034625047 endingPage "11373" @default.
• W2034625047 startingPage "11364" @default.
• W2034625047 abstract "Several models for the elementary processes causing the emission of alkali atoms by electronic excitation of NaCl (100) surfaces have been investigated theoretically. First, the desorption of a Na atom neighboring an electronically excited F center on the surface is simulated using a quantum-mechanical embedded-cluster technique. It is shown that emission of a Na atom is energetically favorable. The kinetics of this process is shown to be controlled by the probability of a nonradiative transition between the two states: the excited state of the F center and that corresponding to a Na atom desorbing from the surface. The potential barrier for desorption of an excited Na atom from the excited F-center state is found to be 2.1 eV. It is also found that the energy for emission of a Na atom from a cluster of F centers (the ${mathit{F}}_{3}$ center) is considerably reduced (for a certain configuration of the defect) with respect to the similar energy for a single F center. The energy barrier for emission of a Na atom neighboring an F' center on the surface is calculated to be 1 eV. It is shown that the electronic excitation of kinklike sites, with a Na atom at the edge, can lead to a barrierless emission of a Na atom, leaving a ${mathit{V}}_{mathit{k}}$-type defect behind. The results of calculations are discussed critically on the basis of existing experimental data." @default.
• W2034625047 created "2016-06-24" @default.
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• W2034625047 date "1994-04-15" @default.
• W2034625047 modified "2023-09-27" @default.
• W2034625047 title "Theoretical study of Na-atom emission from NaCl (100) surfaces" @default.
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• W2034625047 doi "https://doi.org/10.1103/physrevb.49.11364" @default.
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