Abstract
First-principles self-consistent embedded-cluster density functional calculations were performed to investigate the electronic structure and bonding of ideal hydroxyapatite and the substitution of Ca by Zn2+. Atomistic simulations were carried out to obtain estimates of local geometry and lattice strain associated with fourfold, fivefold and sixfold Zn sites. Mulliken population analysis of density and bond distributions as well as electrostatic potential maps and approximate Zn K-edge absorption spectra were utilized to characterize this bone analogue material.
