This article reports data on the vibrational (Raman and Infrared) behavior of hydroxylapatite [OHAp, Ca10(PO4)6(OH)2, space group P63] under mechanical stress, which were discussed in details in the work of Ulian and Valdrè (2017) [1]. The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.

Dataset on the piezo-spectroscopic behaviour of hydroxylapatite: Effect of mechanical stress on the Raman and Infrared vibrational bands from ab initio quantum mechanical simulations

Ulian, Gianfranco;Valdrè, Giovanni
2018

Abstract

This article reports data on the vibrational (Raman and Infrared) behavior of hydroxylapatite [OHAp, Ca10(PO4)6(OH)2, space group P63] under mechanical stress, which were discussed in details in the work of Ulian and Valdrè (2017) [1]. The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.
2018
Ulian, Gianfranco; Valdrè, Giovanni*
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/649582
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