Effects of reduced coordination number for Ca on the electron redistribution during Ca-O-Si bridge bonding from CaO or Ca(OH)2 and SiO2

Yasuhiro Fujiwara, Tetsuhiko Isobe, Mamoru Senna, Junzo Tanaka

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The discrete variational Xα method has been conducted to elucidate the formation of a heterobridging bond (HBB), Ca-O-Si, when a Si-O pendant bond of SiO2 comes close to the Ca atom on the surface of calcium oxide or hydroxide. A decrease in the coordination number for Ca in CaO or Ca(OH)2 increases the electron population density (PD) between Ca and O, and decreases the PD between Si and O. These simultaneous changes in PD favor the formation and stabilization of a Ca-O-Si HBB. The calculated results agree well . with the experimental observation of precursor formation toward calcium silicate during milling of a mixture of Ca(OH)2 and SiO2.

Original languageEnglish
Pages (from-to)9842-9846
Number of pages5
JournalJournal of Physical Chemistry A
Volume103
Issue number48
DOIs
Publication statusPublished - 1999 Dec 2

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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