Chemical bonding state of sodium silicates

Tokuro Nanba, Tatsuya Hagiwara, Yoshinari Miura

Research output: Chapter in Book/Report/Conference proceedingChapter

4 Citations (Scopus)

Abstract

The chemical bonding state of sodium silicates was estimated by a DV-Xα cluster MO method and a population analysis. Cluster models were constructed from the silicate crystals, pure silica, sodium disilicate and sodium metasilicate. The MO calculations successfully reproduced the experimental observations in XPS valence band spectra and core-orbital energies. According to the overlap population, covalent character increased with increasing Na2O content, and it was also the case for Na ions. The exceptional change was found in bridging oxygen (BO), where anti-bonding overlap between Si and BO was clearly seen around the top of the occupied levels and its contribution increased with increasing Na2O content. Correlations between the experimental core-orbital energies and the theoretical electronic populations were also examined, where the best correlation was found in the case of using a total atomic population given by the sum of the net atomic population and the overlap population.

Original languageEnglish
Title of host publicationDV-Xa for advanced nano materials and other interesting topics in materials science
Pages187-198
Number of pages12
Publication statusPublished - Dec 1 2003

Publication series

NameAdvances in Quantum Chemistry
Volume42
ISSN (Print)0065-3276

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Keywords

  • DV-Xα
  • XPS
  • bonding state
  • chemical shift
  • silicate

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Nanba, T., Hagiwara, T., & Miura, Y. (2003). Chemical bonding state of sodium silicates. In DV-Xa for advanced nano materials and other interesting topics in materials science (pp. 187-198). (Advances in Quantum Chemistry; Vol. 42).