Ab initio calculations on aluminosilicate Q3 species; implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars

Molecular orbital calculations on various aluminosilicate Q3 T-OH and bridging O species were performed to model atomic structural changes on mineral surfaces that occur as a function of pH.

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Bibliographic Details
Published in:The American mineralogist 1996-07, Vol.81 (7-8), p.789-799
Main Authors: Kubicki, J. D, Blake, G. A, Apitz, S. E
Format: Article
Language:English
Subjects:
aluminosilicates
Atoms & subatomic particles
crystal chemistry
crystal structure
feldspar group
framework silicates
Geology
Mineralogy
Minerals
phase equilibria
quartz
silica minerals
silicates
solution
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Description
Summary:Molecular orbital calculations on various aluminosilicate Q3 T-OH and bridging O species were performed to model atomic structural changes on mineral surfaces that occur as a function of pH.
ISSN:0003-004X
1945-3027
DOI:10.2138/am-1996-7-801