Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

Literature Information

Publication Date 2006-04-24
DOI 10.1039/B602419J
Impact Factor 3.676
Authors

Marta Corno, Claudia Busco, Bartolomeo Civalleri, Piero Ugliengo


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Abstract

Structural and vibrational features of hexagonal hydroxyapatite HA [Ca10(PO4)6(OH)2, space group P63] are computed ab initio within a periodic approach using the CRYSTAL03 program and the B3LYP hybrid functional with a Gaussian-type basis set of polarized double zeta quality. Experimental lattice parameters and internal coordinates have been fully optimized and the final structure characterized by means of its band structure, density of states and Mulliken analysis. The full B3LYP harmonic vibrational spectrum of HA at Γ point has also been computed and compares well with the available experimental IR and Raman data. Nevertheless, the presence of one negative frequency in the computed spectrum shows that, within the hexagonal symmetry imposed by the P63 group, the structure is a saddle point. This is at variance with the monoclinic structure (under P21/b space group), which has been computed, with the same approach, to be a minimum of 17 kJ mol−1 (per unit cell) more stable than the corresponding hexagonal HA structure.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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