The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution

American Mineralogist

Volumn 98, Issue 4, 2013, Pages 752-759

  Ulian, Gianfranco ^a   Valdré, Giovanni ^a   Corno, Marta ^b   Ugliengo, Piero ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b National Interuniversity Consortium of Materials Science and Technology   (Italy)

Author keywords

Ab initio quantum mechanics; DFT; Hydroxylapatite; IR; Type A carbonated apatite; Vibrational properties

Indexed keywords

APATITE; CARBONATION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; IRIDIUM; QUANTUM THEORY;

AB INITIO; ANHARMONIC CORRECTION; CARBONATED APATITE; DENSITY FUNCTION METHODS; HYDROXYLAPATITE; INFRARED AND RAMAN SPECTRA; VIBRATIONAL FEATURES; VIBRATIONAL PROPERTIES;

HYDROXYAPATITE;

APATITE; CARBONATE GROUP; FTIR SPECTROSCOPY; QUANTUM MECHANICS; VIBRATION;

EID: 84875753928     PISSN: 0003004X     EISSN: 19453027     Source Type: Journal    
DOI: 10.2138/am.2013.4315     Document Type: Article

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