Characterization of electronic structure and bonding in hydroxyapatite: Zn substitution for Ca

Joice Terra, Ming Jiang, D. E. Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticle

59 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2357-2377
Number of pages21
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume82
Issue number11
DOIs
StatePublished - Jul 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics
  • Physics and Astronomy (miscellaneous)
  • Metals and Alloys

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