Document Detail

First principles NMR study of fluorapatite under pressure.
MedLine Citation:
PMID:  22770669     Owner:  NLM     Status:  PubMed-not-MEDLINE    
NMR is the technique of election to probe the local properties of materials. Herein we present the results of density functional theory (DFT) ab initio calculations of the NMR parameters for fluorapatite (FAp), a calcium orthophosphate mineral belonging to the apatite family, by using the GIPAW method (Pickard and Mauri, 2001). Understanding the local effects of pressure on apatites is particularly relevant because of their important role in many solid state and biomedical applications. Apatites are open structures, which can undergo complex anisotropic deformations, and the response of NMR can elucidate the microscopic changes induced by an applied pressure. The computed NMR parameters proved to be in good agreement with the available experimental data. The structural evaluation of the material behavior under hydrostatic pressure (from -5 to +100 kbar) indicated a shrinkage of the diameter of the apatitic channel, and a strong correlation between NMR shielding and pressure, proving the sensitivity of this technique to even small changes in the chemical environment around the nuclei. This theoretical approach allows the exploration of all the different nuclei composing the material, thus providing a very useful guidance in the interpretation of experimental results, particularly valuable for the more challenging nuclei such as (43)Ca and (17)O.
Barbara Pavan; Davide Ceresoli; Mary M J Tecklenburg; Marco Fornari
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural     Date:  2012-06-23
Journal Detail:
Title:  Solid state nuclear magnetic resonance     Volume:  45-46     ISSN:  1527-3326     ISO Abbreviation:  Solid State Nucl Magn Reson     Publication Date:    2012 Jul-Sep
Date Detail:
Created Date:  2012-08-08     Completed Date:  2013-02-12     Revised Date:  2013-07-03    
Medline Journal Info:
Nlm Unique ID:  9306181     Medline TA:  Solid State Nucl Magn Reson     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  59-65     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Elsevier Inc. All rights reserved.
Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI 48859, USA.
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