Theoretical study of Na-atom emission from NaCl (100) surfaces

Puchin, V.E.; Shluger, Alexander L.; Nakai, Yasuo; Itoh, Noriaki

doi:10.1103/physrevb.49.11364

Cited by 55 publications

(42 citation statements)

References 43 publications

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“…28 studying the electronic and geometrical structure of bulk and surface defects in ionic crystals. [29][30][31] Similar models were recently employed for studying bulk ͓Li ϩ O Ϫ ͔ 32 and Cu 2ϩ , Ag 2ϩ ͑Ref. 33͒ defects in MgO crystals and adsorption of CH 4 26,34 and CO molecules 35 on the MgO surface.…”

Section: Theoretical Methodsmentioning

confidence: 97%

Correlation between the Madelung field and the reactivity of the MgO low-coordinated surface sites

Stefanovich

Truong

1995

The Journal of Chemical Physics

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We study correlations between Madelung constants, charges of surface ions, and chemical activity of low-coordinated sites of the MgO crystal surface with respect to dissociative adsorption of hydrogen. The ab initio Embedded Cluster model [Puchin et al., Phys. Rev. B 47, 6226 (1993)] employed in this study allowed us to reproduce correctly both short range and long range (Madelung) parts of the interaction between ions in a quantum cluster and the rest of the crystal. Our results show that sites having the same coordination numbers may have different properties, depending on values of Madelung constants. Lower Madelung constants correspond to lower ionicity, higher energy of H2 adsorption, stronger O–H and Mg–H bonds, and larger spatial separation of two adsorbed hydrogen atoms.

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Section: Theoretical Methodsmentioning

confidence: 97%

Correlation between the Madelung field and the reactivity of the MgO low-coordinated surface sites

Stefanovich

Truong

1995

The Journal of Chemical Physics

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“…emission of the alkali atoms, and consequently lead to formation of molecular vacancies on the surface. Furthermore, it has been shown by theoretical calculations [10] that the excited F * -center cannot initiate desorption unless it is trapped at low coordinated sites (like terrace edges, kinks). Thus, at the surface, depending on its roughness, different fractions of excited F * -centers are reflected back to the bulk where they de-excite and stabilize.…”

Section: Discussionmentioning

confidence: 99%

“…Whereas the first process, recombination of the H-center with the surface, can cause desorption from any surface site, the recombination of the F-center is more site selective. Puchin et al [10] have performed APES calculations, that show that only an excited F-center recombining at low-coordinated surface site (such as terrace edge, kink or corner) can cause desorption of alkali atom.…”

Section: Introductionmentioning

confidence: 99%

Dynamics of the defect-mediated desorption of alkali halide surfaces

Szymoński

Droba

Struski

2012

Low Temperature Physics

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Dynamic processes leading to desorption of Rb and I atoms from the RbI (100) surface co-irradiated with 1 keV electrons and visible light (with a wavelength corresponding to the F-center absorption band) have been studied by means of mass-selected time-of-flight (TOF) spectroscopy. Depending on the sample temperature, substantial enhancement of the desorption yield, as well as pronounced changes in the TOF spectra of the emitted atoms have been found. The TOF spectra of halogen atoms consist of two components: thermal (which can be fitted with Maxwellian distribution) and non-thermal one. The non-thermal peak is temperature-independent. There is no non-thermal component for alkali atoms. The comparison of TOF spectra for I atoms emitted from electron bombarded sample with and without simultaneous light irradiation indicates that the yield increase is caused by thermally desorbed atoms, while the non-thermal peak remains unchanged. Presented results confirm well the predictions of the theoretical model of desorption proposed earlier, known as the defect-mediated (F and H center) desorption of alkali halides.

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“…[9][10][11] There has been much discussion of the nature of the excitation and desorption mechanisms. [12][13][14] Laser ablation studies of alkaline earth ionic crystals have probed the excitation mechanism and the dynamics of neutral and ionic product formation. 15,16 Recent work 2,17-20 has been conducted on complex ionic crystals: these materials are interesting because they exhibit strong "molecular" and "charge transfer" absorptions in the ultraviolet (UV) region.…”

Section: Atomic and Molecular Photostimulated Desorption From Complexmentioning

confidence: 99%