Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications
| Autor: | Irina Yu. Grubova, Stijn Huygh, Maria A. Surmeneva, Roman A. Surmenev, Erik C. Neyts |
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| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Work (thermodynamics)
Materials science Interfacial bonding Physics chemistry.chemical_element 02 engineering and technology Adhesion 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Oxygen 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Amorphous solid Chemistry General Energy chemistry Chemical engineering Rutile Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Engineering sciences. Technology Stoichiometry |
| Zdroj: | The journal of physical chemistry: C : nanomaterials and interfaces |
| ISSN: | 1932-7447 |
| Popis: | To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. |
| Databáze: | OpenAIRE |
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