Reflection spectra and quantum yield of photoemission of nitrates and chlorinates of alkali metals in the energy range from 10 to 30 eV

Vorob'eva, E.A.; Kozhevnikov, A. V.; Timchenko, Nikolai A.; Shevtsov, A. A.

doi:10.1016/0168-9002(89)90061-2

Cited by 5 publications

(11 citation statements)

References 2 publications

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“…A band at 18 eV corresponds to the K(3p) → c1 transitions, and the specific features are caused by the K(3p) → c2 transitions. These results are in agreement with the interpretation presented in [3].…”

Section: Imaginary Dielectric Permittivity Component and Optical Spectrasupporting

confidence: 95%

“…Similar to the с2 and с3 bands, they comprise mainly the anion states, and the contribution of the cation states becomes significant at energies exceeding 8 eV. The bottom of the lower unoccupied с1 band is located at point Г for KNO 3 and KClO 4 , D(0, 1/2, 1/2) for KNO 2 , and A for KClO 3 , so that the gap widths for these compounds are 3.07, 5.19, 2.53, and 5.66 eV, respectively.…”

Section: Band Spectramentioning

confidence: 98%

“…Reflection, absorption, and photoemission quantum yield spectra of nitrates, chlorates, and perchlorates at energies of 5-12 eV were registered in [2]. Reflection and photoemission of nitrates and chlorates of alkali metals at energies of 10-30 eV were studied in [3]. Systematic investigations of the reflection and absorption spectra of polycrystalline nitrates, carbonates, and sulfates were performed in [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

“…shows the spectral dependences of ( ) 2 E ε in comparison with the reflection spectra taken from[3] for energies exceeding 12 eV, where cation excitations play significant role. The specific features of the optical spectra for sodium salts for energies less than or equal to 25 eV are mainly caused by anion excitations, whereas for energies exceeding 25 eV, they are due to transitions from the Na(2p) states.…”

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confidence: 99%

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Electronic structure and optical spectra of oxyanion crystals

Zhuravlev

Korabel’nikov

2009

Russ Phys J

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UDC 538.915 : 538.958 Band structure of lithium, sodium, and potassium nitrites, nitrates, chlorates, perchlorates, sulfites, and sulfates together with the state density and the imaginary part of the complex dielectric permittivity is calculated by the DFT-LDA method with the Perdew and Zunger (PZ) correlation potential using the software package CRYSTAL06 on the uniform grid comprising 512 points of the Brillouin zone in the approximation of the direct interband transitions and constant matrix element. Good agreement of experimental and theoretical optical spectra is established. It is demonstrated that the main specific features of the optical spectra at energies of 5-12 eV are determined by the complex anion structure and depend only slightly on the cation structure. The cation excitation energies are 25-28 eV for sodium salts and 15-18 eV for potassium ones.

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Section: Imaginary Dielectric Permittivity Component and Optical Spectrasupporting

confidence: 95%

Section: Band Spectramentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Electronic structure and optical spectra of oxyanion crystals

Zhuravlev

Korabel’nikov

2009

Russ Phys J

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“…On the contrary, a low-energy maximum at 5.2 eV followed by a dip to the band at 9 and 10.5 eV is observed for Na 2 CO 3 . This structure of optical spectrum is typical of the majority of oxianion crystals [8]. The dependence ε 2 (E) for K 2 CO 3 has a similar structure, but in this case, the only intense peak is observed at 5.7 eV.…”

Section: Optical Functionsmentioning

confidence: 71%

Band structure and chemical bond in alkali metal carbonates

2006

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UDC 538.915The band structure, state density, optical functions, and distribution of valence and difference density in alkalimetal carbonates are calculated within the local electron-density functional theory using the method of pseudopotential in the basis of numerical pseudoorbitals. When passing from a lithium cation to a potassium one, the character of hybridization between the crystal sublattices changes to result in an increase in the valence-band width, a decrease in the forbidden-band width, a complication of the structure of state-density spectrum, and a shift of the maxima of optical functions to the low-energy range. It is found that the electron overflow between the σ-and π-orbitals of crystallographically nonequivalent oxygen atoms can occur in different ways, hence their interaction force with the surrounding atoms is different. The role of cations in stabilization of anion chains resulting from the electron-cloud overlapping in lithium and sodium carbonates is shown.

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Ab-initio study of structural, vibrational and optical properties of solid oxidizers

Yedukondalu

Vaitheeswaran

2016

Materials Chemistry and Physics

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We report the structural, elastic and vibrational properties of five ionicmolecular solid oxidizers MNO 3 (M = Li, Na, K) and MClO 3 (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to more accurate predictions of structural properties and phase stability of KNO 3 polymorphs. The obtained elastic moduli show soft nature of these materials and are consistent with Ultrasonic Pulse Echo measurements. We made a complete assignment of vibrational modes which are in good accord with available experimental results. From calculated IR and Raman spectra, it is found that the vibrational frequencies show a red-shift from Li → Na → K (Na → K) and N → Cl for nitrates (chlorates) due to increase in mass of metal and non-metal atoms, respectively. The calculated electronic structure using recently developed Tran-Blaha modified Becke-Johnson potential show that the materials are wide band gap insulators with predominant ionic bonding between M + (metal) and NO − 3 /ClO − 3 ions and covalent bonding (N-O and Cl-O) within nitrate and chlorate anionic group. From the calculated optical spectra, we observe that electric-dipole transitions are due to nitrate/chlorate group below 20 eV and cationic transitions occur above 20 eV. The calculated reflectivity spectra are consistent with the available experimental spectra.

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Reflection spectra and quantum yield of photoemission of nitrates and chlorinates of alkali metals in the energy range from 10 to 30 eV

Cited by 5 publications

References 2 publications

Electronic structure and optical spectra of oxyanion crystals

Electronic structure and optical spectra of oxyanion crystals

Band structure and chemical bond in alkali metal carbonates

Ab-initio study of structural, vibrational and optical properties of solid oxidizers

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