Realistic cluster approach for interpreting the valence band structure of phosphorus oxyanions

I. Cserny, L. Kövér, A. Nemethy, H. Adachi, I. Tanaka, R. Sanjines, C. Coluzza, G. Margaritondo

Research output: Contribution to journalArticle

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Abstract

The electronic structures of different phosphates were studied by using the DV-Xα cluster molecular orbital method. Experimental data on crystal structures from x-ray diffraction measurements were used to set up realistic model clusters. Theoretical XPS valence band spectra obtained from the DV-Xα calculations were compared to our high-resolution XPS measurements on polycrystalline powder Li3PO4, Na3PO4, Na4P2O7 and (NaPO3)n samples. These new measurements made possible a more rigorous test of the theoretical approach and more reliable shape analysis than the previous set of data obtained by non-monochromatized measurements combined with the resolution enhancement technique. Systematic study of different clusters showed that the cations around the PO4 cluster and the distortion of the PO4 tetrahedra due to the anisotropic crystal forces play only a minor role and their influence on the valence band spectra was found to be negligible. In the case of polyphosphates, considerable changes were found in the valence band spectra as a consequence of small changes in the bond angle of the P-O-P bridges. Our results, based on cluster parameters specific to the anhydrous crystals, are in good agreement with the experiments.

Original languageEnglish
Pages (from-to)477-483
Number of pages7
JournalSurface and Interface Analysis
Volume23
Issue number7-8
Publication statusPublished - Jul 1995

Fingerprint

Valence bands
Band structure
Phosphorus
phosphorus
valence
X ray photoelectron spectroscopy
Polyphosphates
Crystals
Molecular orbitals
Powders
Electronic structure
Cations
Phosphates
Diffraction
tetrahedrons
Crystal structure
Positive ions
crystals
molecular orbitals
phosphates

ASJC Scopus subject areas

  • Colloid and Surface Chemistry
  • Physical and Theoretical Chemistry

Cite this

Cserny, I., Kövér, L., Nemethy, A., Adachi, H., Tanaka, I., Sanjines, R., ... Margaritondo, G. (1995). Realistic cluster approach for interpreting the valence band structure of phosphorus oxyanions. Surface and Interface Analysis, 23(7-8), 477-483.

Realistic cluster approach for interpreting the valence band structure of phosphorus oxyanions. / Cserny, I.; Kövér, L.; Nemethy, A.; Adachi, H.; Tanaka, I.; Sanjines, R.; Coluzza, C.; Margaritondo, G.

In: Surface and Interface Analysis, Vol. 23, No. 7-8, 07.1995, p. 477-483.

Research output: Contribution to journalArticle

Cserny, I, Kövér, L, Nemethy, A, Adachi, H, Tanaka, I, Sanjines, R, Coluzza, C & Margaritondo, G 1995, 'Realistic cluster approach for interpreting the valence band structure of phosphorus oxyanions', Surface and Interface Analysis, vol. 23, no. 7-8, pp. 477-483.
Cserny, I. ; Kövér, L. ; Nemethy, A. ; Adachi, H. ; Tanaka, I. ; Sanjines, R. ; Coluzza, C. ; Margaritondo, G. / Realistic cluster approach for interpreting the valence band structure of phosphorus oxyanions. In: Surface and Interface Analysis. 1995 ; Vol. 23, No. 7-8. pp. 477-483.
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