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A new insight on the role of Mg in calcite
Author(s) -
Stashans Arvids,
Chamba Gaston
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22538
Subject(s) - calcite , impurity , chemistry , magnesium , redistribution (election) , atomic orbital , mineral , ionic bonding , carbonate , crystallography , inorganic chemistry , chemical physics , mineralogy , ion , electron , organic chemistry , politics , political science , physics , quantum mechanics , law
Magnesium is a key determinant in calcite (CaCO 3 ) mineralization having a notable significance upon the carbonate growth. Magnesium is also present in CaCO 3 mineral scale formation which is a persistent and expensive problem in oil and gas production. In the present work, we attempt to treat CaCO 3 calcite mineral bulk inducing different concentrations of Mg impurity. The study is done using a quantum‐chemical computer code based on the Hartree–Fock method. It is found that small Mg impurity concentrations produce a significant distortion of the defect‐closest O atoms thus developing local microstructures being distinct to those of the original calcite structure. This structural alteration is accompanied by the electron density redistribution from the O 2p z atomic orbitals (AOs) toward the O 2p x and 2p y AOs for impurity nearest oxygens. On the other hand, the high Mg impurity concentrations make the chemical bonding in calcite more ionic. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011