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 publicationAdvances in Quantum Chemistry
Pages187-198
Number of pages12
Volume42
Publication statusPublished - 2003

Publication series

NameAdvances in Quantum Chemistry
Volume42
ISSN (Print)00653276

Fingerprint

sodium silicates
Oxygen
Silicates
Valence bands
Silicon Dioxide
X ray photoelectron spectroscopy
Sodium
Ions
Crystals
sodium
orbitals
oxygen
sodium oxide
sodium silicate
silicates
silicon dioxide
valence
energy
electronics
crystals

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Nanba, T., Hagiwara, T., & Miura, Y. (2003). Chemical bonding state of sodium silicates. In Advances in Quantum Chemistry (Vol. 42, pp. 187-198). (Advances in Quantum Chemistry; Vol. 42).

Chemical bonding state of sodium silicates. / Nanba, Tokuro; Hagiwara, Tatsuya; Miura, Yoshinari.

Advances in Quantum Chemistry. Vol. 42 2003. p. 187-198 (Advances in Quantum Chemistry; Vol. 42).

Research output: Chapter in Book/Report/Conference proceedingChapter

Nanba, T, Hagiwara, T & Miura, Y 2003, Chemical bonding state of sodium silicates. in Advances in Quantum Chemistry. vol. 42, Advances in Quantum Chemistry, vol. 42, pp. 187-198.
Nanba T, Hagiwara T, Miura Y. Chemical bonding state of sodium silicates. In Advances in Quantum Chemistry. Vol. 42. 2003. p. 187-198. (Advances in Quantum Chemistry).
Nanba, Tokuro ; Hagiwara, Tatsuya ; Miura, Yoshinari. / Chemical bonding state of sodium silicates. Advances in Quantum Chemistry. Vol. 42 2003. pp. 187-198 (Advances in Quantum Chemistry).
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