A classical interatomic force field for hydroxyapatite has been parameterized from periodicab initio calculations carried out on the hexagonal structure (space group P63). The GULPprogram has been used for fitting geometry and phonon frequencies computed with theCRYSTAL06 program using the B3LYP hybrid functional and Gaussian-type basis set ofpolarized double zeta quality. Polarization effects and covalent bonding have been includedthrough the shell-ion model potential. Excellent agreement has been found in reproducingstructural features, lattice dynamics, the OH stretching vibrations and relative phase stabilitiesbetween the monoclinic structure (space group P21/b) and the hexagonal one. Transferability fromhydroxyapatite to other calcium phosphates has also been demonstrated.

An ab initio parameterized interatomic force field for hydroxyapatite / Pedone, Alfonso; M., Corno; B., Civalleri; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; P., Ugliengo. - In: JOURNAL OF MATERIALS CHEMISTRY. - ISSN 0959-9428. - STAMPA. - 17(2007), pp. 2061-2068. [10.1039/b617858h]

An ab initio parameterized interatomic force field for hydroxyapatite

PEDONE, Alfonso;MALAVASI, Gianluca;MENZIANI, Maria Cristina;SEGRE, Ulderico;
2007

Abstract

A classical interatomic force field for hydroxyapatite has been parameterized from periodicab initio calculations carried out on the hexagonal structure (space group P63). The GULPprogram has been used for fitting geometry and phonon frequencies computed with theCRYSTAL06 program using the B3LYP hybrid functional and Gaussian-type basis set ofpolarized double zeta quality. Polarization effects and covalent bonding have been includedthrough the shell-ion model potential. Excellent agreement has been found in reproducingstructural features, lattice dynamics, the OH stretching vibrations and relative phase stabilitiesbetween the monoclinic structure (space group P21/b) and the hexagonal one. Transferability fromhydroxyapatite to other calcium phosphates has also been demonstrated.
17
2061
2068
An ab initio parameterized interatomic force field for hydroxyapatite / Pedone, Alfonso; M., Corno; B., Civalleri; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; P., Ugliengo. - In: JOURNAL OF MATERIALS CHEMISTRY. - ISSN 0959-9428. - STAMPA. - 17(2007), pp. 2061-2068. [10.1039/b617858h]
Pedone, Alfonso; M., Corno; B., Civalleri; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; P., Ugliengo
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/611631
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 28
  • ???jsp.display-item.citation.isi??? 28
social impact