Research Article
Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite
Table 1
Interatomic potentials parameters for hydroxyapatite.
| Buckingham | (eV) | (Å) | (eV Å6) |
| H2 core–O1 shell | 311.97 | 0.2500 | 0.00 | –O2 core | 850.00 | 0.3316 | 0.00 | –O1 shell | 1288.00 | 0.3334 | 0.00 | Pcore–O2 core | 518.47 | 0.3510 | 0.00 | Pcore–O1 shell | 914.00 | 0.3380 | 0.00 | O2 core–O2 core | 22764.0 | 0.1490 | 0.00 | O1 shell–O2 core | 22764.0 | 0.1490 | 13.94 | O1 shell–O1 shell | 22764.0 | 0.1490 | 32.58 |
| Morse | (eV) | (Å−1) | (Å) |
| O2 core–H2 core | 7.0525 | 3.1749 | 0.9485 |
| Spring | (eV Å−2) | | |
| O1 core–O1 core | 98.67 | | |
| Cargas () | | | |
| O1 core | 0.86 | | 2.0 | O1 shell | −2.86 | Pcore | 5.0 | O2 core | −1.426 | Hcore | 0.426 |
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