A theoretical and experimental study of lead substitution in calcium hydroxyapatite
Abstract
Characterization of lead substitution for calcium in hydroxyapatite (CaHA) is carried out, using experimental techniques and Density Functional theoretical (DFT) analyses. Theoretical modeling is used to obtain information of the Pb chemical environment for occupancy at either Ca(I) or Ca(II) sites of CaHA. Effects of the larger ionic radius of Pb+2 compared to Ca+2 are apparent in embedded cluster calculations of local chemical bonding properties. DFT periodic planewave pseudopotential studies are used to provide first-principles predictions of local structural relaxation and site preference for PbxCa10−xHA over the composition range x
≤ 6. General characteristics of the polycrystalline material are verified by