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

研究成果: Article査読

24 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)9842-9846
ページ数5
ジャーナルJournal of Physical Chemistry A
103
48
DOI
出版ステータスPublished - 1999 12 2

ASJC Scopus subject areas

  • 物理化学および理論化学

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