Deposition of calcium ions on rutile (110): a first-principles investigation

M Svetina; L  C Ciacchi; O Sbaizero; S Meriani; A De Vita

doi:10.1016/S1359-6454(01)00136-7

Deposition of calcium ions on rutile (110): a first-principles investigation

M Svetina, L C Ciacchi, O Sbaizero, S Meriani, A De Vita

Physics

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92 Citations (Scopus)

Abstract

The deposition of calcium ions is the first and most crucial step of apatite nucleation on ceramic supports from ionic solution. This process is believed to initiate the growth of bone-like material on the surface of biocompatible implants. We have investigated the adsorption of Ca/sup 2+/ from water solution on the rutile TiO/sub 2/ (110) surface by means of first principles techniques. The preferential binding site of the calcium ion on the hydrated oxide surface was determined through a series of static calculations. Molecular dynamics simulations were then performed to elucidate the deposition pathway. The driving force for adsorption is identified in the electrostatic interaction between the Ca/sup 2+/ complexes and negatively charged deprotonated sites present on the hydrated TiO/sub 2/ (110) surface. (35 References).

Original language	English
Pages (from-to)	2169 - 2177
Number of pages	9
Journal	ACTA MATERIALIA
Volume	49
Issue number	12
DOIs	https://doi.org/10.1016/S1359-6454(01)00136-7
Publication status	Published - 17 Jul 2001

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title = "Deposition of calcium ions on rutile (110): a first-principles investigation",

abstract = "The deposition of calcium ions is the first and most crucial step of apatite nucleation on ceramic supports from ionic solution. This process is believed to initiate the growth of bone-like material on the surface of biocompatible implants. We have investigated the adsorption of Ca/sup 2+/ from water solution on the rutile TiO/sub 2/ (110) surface by means of first principles techniques. The preferential binding site of the calcium ion on the hydrated oxide surface was determined through a series of static calculations. Molecular dynamics simulations were then performed to elucidate the deposition pathway. The driving force for adsorption is identified in the electrostatic interaction between the Ca/sup 2+/ complexes and negatively charged deprotonated sites present on the hydrated TiO/sub 2/ (110) surface. (35 References).",

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AU - Ciacchi, L C

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AU - Meriani, S

AU - De Vita, A

PY - 2001/7/17

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N2 - The deposition of calcium ions is the first and most crucial step of apatite nucleation on ceramic supports from ionic solution. This process is believed to initiate the growth of bone-like material on the surface of biocompatible implants. We have investigated the adsorption of Ca/sup 2+/ from water solution on the rutile TiO/sub 2/ (110) surface by means of first principles techniques. The preferential binding site of the calcium ion on the hydrated oxide surface was determined through a series of static calculations. Molecular dynamics simulations were then performed to elucidate the deposition pathway. The driving force for adsorption is identified in the electrostatic interaction between the Ca/sup 2+/ complexes and negatively charged deprotonated sites present on the hydrated TiO/sub 2/ (110) surface. (35 References).

AB - The deposition of calcium ions is the first and most crucial step of apatite nucleation on ceramic supports from ionic solution. This process is believed to initiate the growth of bone-like material on the surface of biocompatible implants. We have investigated the adsorption of Ca/sup 2+/ from water solution on the rutile TiO/sub 2/ (110) surface by means of first principles techniques. The preferential binding site of the calcium ion on the hydrated oxide surface was determined through a series of static calculations. Molecular dynamics simulations were then performed to elucidate the deposition pathway. The driving force for adsorption is identified in the electrostatic interaction between the Ca/sup 2+/ complexes and negatively charged deprotonated sites present on the hydrated TiO/sub 2/ (110) surface. (35 References).

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DO - 10.1016/S1359-6454(01)00136-7

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EP - 2177

JO - ACTA MATERIALIA

JF - ACTA MATERIALIA

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ER -

Deposition of calcium ions on rutile (110): a first-principles investigation

Abstract

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