Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation
Gigliola LusvardiDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, SpainGianluca MalavasiDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, SpainM. CortadaDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, SpainLedi MenabueDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, SpainMaria Cristina MenzianiDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, SpainAlfonso PedoneDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, SpainUlderico SegreDepartment of Chemistry and SCS center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy, and Department of Physical, Chemical and Natural Systems, University “Pablo de Olavide”, Sevilla, Spain
2008en
ABI
Аннотация
Glasses belonging to the Na(2)O-CaO-P(2)O(5)-SiO(2) system and modified by CaF(2) substitution for CaO and Na(2)O alternatively, were synthesized and characterized experimentally and computationally. The results of molecular dynamics simulations show that fluorine is almost exclusively bonded to modifier cations (Ca and Na) with coordination number close to 4. A similar mean coordination number value is found in the crystal phases obtained by means of thermal treatment at fixed temperature. Addition of fluorine increases the polymerization of silicate tetrahedra by removing modifiers from the siliceous matrix. No appreciable amount of Si-F bonds are detected.
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