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Density functional study of structural, electronic and vibrational properties of Mg- and Zn-doped tricalcium phosphate biomaterials

Paper ID Volume ID Publish Year Pages File Format Full-Text
13183 838 2002 9 PDF Available
Title
Density functional study of structural, electronic and vibrational properties of Mg- and Zn-doped tricalcium phosphate biomaterials
Abstract

Zn- and to a lesser extent Mg-releasing tricalcium phosphate (Zn- and Mg-TCP) have excellent bioactivities which do not exist in their parent TCP base. However, the mechanisms through which the dopants affect the properties are not known. In order to gain insight from geometrical and electronic structures and chemical bonding, ab initio density functional calculations have been performed for these materials using cluster models. The results show a distorted structure for Zn-TCP which may be related to its bioactivity, whereas no such distortion was found for TCP and Mg-TCP. The infrared spectra of these materials has been calculated, and the relationship to the structure investigated.

Keywords
Tricalcium phosphate; Substitution; Geometrical structure; Infrared spectra; Density functional calculations
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Density functional study of structural, electronic and vibrational properties of Mg- and Zn-doped tricalcium phosphate biomaterials
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Publisher
Database: Elsevier - ScienceDirect
Journal: Biomaterials - Volume 23, Issue 20, October 2002, Pages 4155–4163
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us