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

被引：19

作者：

Fujiwara, Y

Isobe, T

Senna, M

Tanaka, J

机构：

[1] Keio Univ, Fac Sci & Technol, Yokohama, Kanagawa 2238522, Japan

[2] Natl Inst Res Inorgan Mat, Tsukuba, Ibaraki 3050044, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 48期

关键词：

D O I：

10.1021/jp9913968

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The discrete variational X alpha 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.

引用

页码：9842 / 9846

页数：5

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