Infrared Absorption Spectrum of Brushite from First Principles

Anna Hirsch; Ido Azuri; Lia Addadi; Stephen Weiner; Kesong Yang; Stefano Curtarolo; Leeor Kronik

doi:10.1021/cm500650t

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Infrared Absorption Spectrum of Brushite from First Principles

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Infrared Absorption Spectrum of Brushite from First Principles

Anna Hirsch, Ido Azuri, Lia Addadi, Stephen Weiner, Kesong Yang, Stefano Curtarolo and Leeor Kronik

Chemistry of Materials, Vol.26(9), pp.2934-2942

May/2014

DOI: https://doi.org/10.1021/cm500650t

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Abstract

Brushite, CaHPO4 center dot 2H(2)O, is a crystalline hydrated acidic form of calcium phosphate that occurs in both physiological and pathological biomineralization processes. Additionally, it is biocompatible in humans. Several groups have investigated the experimental Fourier transform infrared vibrational spectrum of brushite. These investigations have led to a long-standing debate concerning the correct assignment for a few of the observed frequencies, particularly, the water stretching and libration modes. Here, we perform a comprehensive first principles theoretical investigation of the vibrational spectrum of brushite with calculations based on dispersion-corrected density functional theory. We obtain both the vibrational frequencies, using the frozen phonon approach, and their corresponding peak intensities, based on the Born effective charge tensor. This allows for an unambiguous assignment of all vibrations, including water vibration and libration modes.

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Title: Infrared Absorption Spectrum of Brushite from First Principles
Creators: Anna Hirsch (null) - The Weizmann Institute of Science
Ido Azuri (null) - The Weizmann Institute of Science
Lia Addadi (null) - 972WIS_INST___9
Stephen Weiner (null) - 972WIS_INST___9
Kesong Yang (null)
Stefano Curtarolo (null)
Leeor Kronik (null) - The Weizmann Institute of Science
Resource Type: Journal article
Publication Details: Chemistry of Materials, Vol.26(9), pp.2934-2942; May/2014
Number of pages: 9
Language: English
DOI: https://doi.org/10.1021/cm500650t
Grant note: Deutsch-Israelische Projektkooperation (DIP) program; Lise Meitner Minerva Center for Computational ChemistryWe thank Alexandre Tkatchenko (Fritz Haber Institute, Berlin) for illuminating discussions. This work has been supported by the Deutsch-Israelische Projektkooperation (DIP) program. L.K. acknowledges support from the Lise Meitner Minerva Center for Computational Chemistry. The authors acknowledge the Duke University Center for Materials Genomics for computational support._ALMAME_DELIMITER_
Record Identifier: 993262229403596

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