Table 3 Partial charges on different atoms in undoped and Fe-doped HA, calculated using charge equilibration (Qeq) method49.

From: In silico study on probing atomistic insights into structural stability and tensile properties of Fe-doped hydroxyapatite single crystals

Element name

Partial changes (a.u)

0FeHA

10FeHA

20FeHA

30FeHA

40FeHA

Ca

1.210–1.250

1.233–1.272

1.251–1.282

1.269–1.300

1.287

O(H) (Oxygen in OH−)

(−)0.837

(−)0.818− (−)0.816

(−)0.796−

(−)0.797

(−)0.775−

(−)0.776

(−)0.754

O(P) (Oxygen in PO43−)

(−)0.562−

(−)0.590

(−)0.560−

(−)0.601

(−)0.537−

(−)0.581

(−)0.546−

(−)0.573

(−)0.527−

(−)575

P

0.480

0.494–0.499

0.513

0.527–0.533

0.546–0.547

H

0.230

0.236–0.243

0.242–255

0.254–0.261

0.267

Fe

 

0.735

0.750

0.752–0.773

0.775

Back to article page