Local density changes and carbonate rotation enable Ba incorporation in amorphous calcium carbonate.
Chem Commun (Camb)
; 59(42): 6379-6382, 2023 May 23.
Article
em En
| MEDLINE
| ID: mdl-37145024
ABSTRACT
Incorporation of a Ba impurity in amorphous calcium carbonate (ACC) is shown with ab initio molecular dynamics simulations to have a long-range effect on its atomic-level structure and to be energetically favoured relative to incorporation in crystalline calcium carbonate polymorphs. The ability of carbonate ions to rotate and of ACC to undergo local density changes explain ACC's propensity for incorporating divalent metal impurities with a wide range of ionic radii. These findings provide an atomic-level basis for understanding the significant effects of low concentrations of impurities on the structure of ACC.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article