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Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n(n

✍ Scribed by Rosas-García, Víctor M.; Carmen Sáenz-Tavera, Isabel; Cantú-Morales, David E.

Book ID
113070585
Publisher
Springer
Year
2011
Tongue
English
Weight
711 KB
Volume
23
Category
Article
ISSN
1040-7278

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## Abstract The electronic structure, chemical bonding, geometry, and effects produced by Sr‐doping in CaCO~3~ have been studied on the basis of density‐functional theory using the VASP simulation package and molecular‐orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate struc