A Computational Study of the Properties and Surface Interactions of Hydroxyapatite

被引：16

作者：

Bystrov, V. S. ^{[1
,2
,3
]}

Paramonova, E. V. ^{[3
]}

Costa, M. E. V. ^{[1
,2
]}

Santos, C. ^{[1
,2
,7
]}

Almeida, M. ^{[1
,2
]}

Kopyl, S. ^{[4
]}

Dekhtyar, Yu. ^{[5
]}

Bystrova, A. V. ^{[5
,6
]}

Maevsky, E. I. ^{[6
]}

Pullar, R. C. ^{[1
,2
]}

Kholkin, A. L. ^{[1
,2
]}

机构：

[1] Univ Aveiro, Dept Mat & Ceram Engn, P-3810193 Aveiro, Portugal

[2] Univ Aveiro, CICECO, P-3810193 Aveiro, Portugal

[3] RAS, Inst Math Problems Biol, Pushchino 142290, Moscow Region, Russia

[4] Univ Aveiro, Dept Mech Engn, Ctr Mech Technol & Automat, P-3810193 Aveiro, Portugal

[5] Riga Tech Univ, Biomed Engn & Nanotechnol Inst, Riga, Latvia

[6] RAS, Inst Theoret & Expt Biophys, Pushchino 142290, Moscow Region, Russia

[7] Inst Politecn Setubal, Escola Super Tecnol Setubal, Dept Mech Engn, Setubal, Portugal

来源：

FERROELECTRICS | 2013年 / 449卷 / 01期

关键词：

Hydroxyapatite; modeling; structures and properties; surface interactions;

D O I：

10.1080/00150193.2013.822774

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

摘要：

Hydroxyapatite (HAP, Ca-10(PO4)(6)(OH)(2)) was studied from first principles approaches using the local density approximation (LDA) method in combination with various quantum-chemical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data then were used for studies of HAP structures, and the interactions of HAP clusters with ionic species such as citrates. Computed data show that HAP can co-exist in different phases at room temperature, as both hexagonal and monoclinic. Special interest is connected with the ordered monoclinic structure, which could reveal piezoelectric properties. Obtained data on HAP interactions with citrates show the formation of differing HAP nanostructure forms, depending upon the concentration of citrate present.

引用

页码：94 / 101

页数：8

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