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Cover Image, Volume 113, Issue 4 International Journal of Quantum Chemistry 113

Article first published online: 22 JAN 2013 | DOI: 10.1002/qua.24384

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Quartz is ubiquitous in the Earth's crust and its interaction with water is a crucial part in many environmental and geochemical processes. First principle molecular dynamics simulations are used by Mia Ledyastuti, Yunfeng Liang, and Toshifumi Matsuoka on page 401 to understand the formation mechanism and structure of defects in crystalline and amorphous silica. When interacting with water, germinal silanol species dominate the silica surface. The hydroxylation mechanism, the formation of the siloxane bridge Si[BOND]O[BOND]Si, and the peroxy Si[BOND]O[BOND]O[BOND]Si and Si[BOND]O[BOND]O[BOND]H defects of quartz in an aqueous environment are also revealed in detail in this work.

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