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

doi:10.1021/jp9913968

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

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

25 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 language	English
Pages (from-to)	9842-9846
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	103
Issue number	48
DOIs	https://doi.org/10.1021/jp9913968
Publication status	Published - 1999 Dec 2

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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title = "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",

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.",

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T1 - 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

AU - Fujiwara, Yasuhiro

AU - Isobe, Tetsuhiko

AU - Senna, Mamoru

AU - Tanaka, Junzo

PY - 1999/12/2

Y1 - 1999/12/2

N2 - 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.

AB - 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.

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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

Abstract

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