First principles NMR study of fluorapatite under pressure (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• First principles NMR study of fluorapatite under pressure (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.ssnmr.2012.06.002 (literal)

Alternative label

• Pavan, Barbara Ceresoli, Davide Tecklenburg, Mary M. J. Fornari, Marco (2012)
  First principles NMR study of fluorapatite under pressure
  in Solid state nuclear magnetic resonance (Online); Elsevier Inc., San Diego (Stati Uniti d'America)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Pavan, Barbara Ceresoli, Davide Tecklenburg, Mary M. J. Fornari, Marco (literal)

Pagina inizio

• 59 (literal)

Pagina fine

• 65 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 45-46 (literal)

Rivista

• Solid state nuclear magnetic resonance (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 7 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI 48859, USA CNR, Institute of Molecular Science and Technology (ISTM), via Golgi 19, 20133 Milan, Italy Department of Chemistry, Central Michigan University, Mt. Pleasant, MI 48859, USA Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859, USA (literal)

Titolo

• First principles NMR study of fluorapatite under pressure (literal)

Abstract

• 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 Ca-43 and O-17. (literal)

Editore

• Elsevier Inc. (Editore)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• DAVIDE CERESOLI (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• DAVIDE CERESOLI (Persona)

Editore di

• Elsevier Inc. (Editore)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Solid state nuclear magnetic resonance (Rivista)