TY - JOUR
T1 - The vibrational features of hydroxylapatite and type A carbonated apatite
T2 - A first principle contribution
AU - Ulian, Gianfranco
AU - Valdré, Giovanni
AU - Corno, Marta
AU - Ugliengo, Piero
N1 - Funding Information:
Piero Ugliengo acknowledges Progetti di Ricerca di Ateneo–Compagnia di San Paolo-2011-Linea 1A, progetto ORTO11RRT5 for funding.
PY - 2013/4
Y1 - 2013/4
N2 - In this work, the vibrational spectra of hexagonal hydroxylapatite OHAp (space group P63) and type A carbonated apatite [Ca10(PO4)6(CO3), space group P1] have been calculated with an ab initio approach by the density function method using the hybrid B3LYP functional and an all-electron polarized double-? quality Gaussian-type basis set using the CRYSTAL09 computer program. The effect on the vibrational properties due to improving the Ca pseudopotential, usually adopted in previous studies on hydroxylapatite, toward the present all-electron basis set has also been briefly addressed. The anharmonic correction for hydroxyl groups in OHAp has also been considered. The results of the modeling are in good agreement with the available FTIR and Raman data presented in the literature and can be useful to experimental researchers to assign unequivocally the bands in infrared and Raman spectra to specific fundamental vibrational modes.
AB - In this work, the vibrational spectra of hexagonal hydroxylapatite OHAp (space group P63) and type A carbonated apatite [Ca10(PO4)6(CO3), space group P1] have been calculated with an ab initio approach by the density function method using the hybrid B3LYP functional and an all-electron polarized double-? quality Gaussian-type basis set using the CRYSTAL09 computer program. The effect on the vibrational properties due to improving the Ca pseudopotential, usually adopted in previous studies on hydroxylapatite, toward the present all-electron basis set has also been briefly addressed. The anharmonic correction for hydroxyl groups in OHAp has also been considered. The results of the modeling are in good agreement with the available FTIR and Raman data presented in the literature and can be useful to experimental researchers to assign unequivocally the bands in infrared and Raman spectra to specific fundamental vibrational modes.
KW - Ab initio quantum mechanics
KW - DFT
KW - Hydroxylapatite
KW - IR
KW - Type A carbonated apatite
KW - Vibrational properties
UR - http://www.scopus.com/inward/record.url?scp=84875753928&partnerID=8YFLogxK
U2 - 10.2138/am.2013.4315
DO - 10.2138/am.2013.4315
M3 - Article
SN - 0003-004X
VL - 98
SP - 752
EP - 759
JO - American Mineralogist
JF - American Mineralogist
IS - 4
ER -