Carbonate apatite is a material of the utmost importance as it represents the inorganic fraction of biological hard tissues in bones and teeth. Here we study the static and dynamic features of CO 3 2 − ion in the apatitic channel of carbonate apatite (A- type substitution), by applying both static and dynamic quantum mechanical calculations based on density functional methods with B3LYP-D * and PBE functionals. The static calculations reveal a number of almost energetically equivalent carbonate con fi gurations in the channel, leading to cell parameters compatible with the P 3 ̅space group assigned by the experimental X-ray structure determination. Ab initio isothermal − isobaric molecular dynamics simulations provide insights on the CO 3 2 − mobility, showing that at the temperature of the experimental structural determination the CO 3 2 − moiety undergoes a dynamic disorder, as the carbonate group is almost free to move within the apatitic channel enhancing its exchangeability with other anions.

Carbonate apatite is a material of the utmost importance as it represents the inorganic fraction of biological hard tissues in bones and teeth. Here we study the static and dynamic features of CO32- ion in the apatitic channel of carbonate apatite (A-type substitution), by applying both static and dynamic quantum mechanical calculations based on density functional methods with B3LYP-D* and PBE functionals. The static calculations reveal a number of almost energetically equivalent carbonate configurations in the channel, leading to cell parameters compatible with the P3Ì... space group assigned by the experimental X-ray structure determination. Ab initio isothermal-isobaric molecular dynamics simulations provide insights on the CO32- mobility, showing that at the temperature of the experimental structural determination the CO32- moiety undergoes a dynamic disorder, as the carbonate group is almost free to move within the apatitic channel enhancing its exchangeability with other anions. © 2013 American Chemical Society.

CO32- mobility in carbonate apatite as revealed by density functional modeling / Peccati, Francesca; Corno, Marta; Delle Piane, Massimo; Ulian, Gianfranco; Ugliengo, Piero; Valdrè, Giovanni. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - STAMPA. - 118:2(2014), pp. 1364-1369. [10.1021/jp4108415]

CO32- mobility in carbonate apatite as revealed by density functional modeling

ULIAN, GIANFRANCO;VALDRE', GIOVANNI
2014

Abstract

Carbonate apatite is a material of the utmost importance as it represents the inorganic fraction of biological hard tissues in bones and teeth. Here we study the static and dynamic features of CO32- ion in the apatitic channel of carbonate apatite (A-type substitution), by applying both static and dynamic quantum mechanical calculations based on density functional methods with B3LYP-D* and PBE functionals. The static calculations reveal a number of almost energetically equivalent carbonate configurations in the channel, leading to cell parameters compatible with the P3Ì... space group assigned by the experimental X-ray structure determination. Ab initio isothermal-isobaric molecular dynamics simulations provide insights on the CO32- mobility, showing that at the temperature of the experimental structural determination the CO32- moiety undergoes a dynamic disorder, as the carbonate group is almost free to move within the apatitic channel enhancing its exchangeability with other anions. © 2013 American Chemical Society.
2014
CO32- mobility in carbonate apatite as revealed by density functional modeling / Peccati, Francesca; Corno, Marta; Delle Piane, Massimo; Ulian, Gianfranco; Ugliengo, Piero; Valdrè, Giovanni. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - STAMPA. - 118:2(2014), pp. 1364-1369. [10.1021/jp4108415]
Peccati, Francesca; Corno, Marta; Delle Piane, Massimo; Ulian, Gianfranco; Ugliengo, Piero; Valdrè, Giovanni
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/550105
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