Calculated surface energies (γ, in J m−2) of various hydroxyapatite surfaces.
| Patterna | Facet | Termination | This work | Other studies |
|---|---|---|---|---|
| F1 | (100) | Ca-rich | 1.42 | 1.22b (ref. 24) |
| F2 | (100) | PO4-rich | 1.56 | 1.33b (ref. 24) |
| F3 | (100) | Ca–PO4–OH | 1.26 | — |
| F4 | (010) | Ca-rich | 1.35 | 1.14c (ref. 54), 1.41d (ref. 51), 1.76e (ref. 50) |
| F5 | (010) | PO4-rich | 1.18 | 0.99c (ref. 54), 1.28e (ref. 50), 1.16f (ref. 53) |
| F6 | (010) | Ca–PO4–OH | 1.27 | 1.68e (ref. 50) |
| F7 | (001) | Ca-rich | 1.24 | 1.12b (ref. 24), 1.44g (ref. 22), 1.29h (ref. 26) |
| F8 | (001) | PO4-rich | 1.37 | 1.60g (ref. 22) |
| F9 | (001) | Ca–PO4–OH | 1.09 | 1.12e (ref. 50) |
a
See Fig. S3 for the patterns.
b
With force-fields.
c
With B3LYP-D*.
d
With B3LYP.
e
With PBE.
f
With force-fields.
g
With PW91.
h
With force-fields.