Electronic Supplementary Information
Water at hydroxyapatite surfaces: the effect of
coverage and surface termination as investigated by
all-electron B3LYP-D* simulations
Fabio Chiatti, Massimo Delle Piane, Piero Ugliengo & Marta Corno†
Dipartimento di Chimica, Università degli Studi di Torino and NIS – Nanostructured Interfaces and
Surfaces – Centre, via P. Giuria 7, 10125 Torino, Italy
†Corresponding
author. E-mail: [email protected]
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HA(001)
HA(010)
HA(010)_P-rich
HA(010)_Ca-rich
Figure S1. Lateral view of the HA (001), (010), (010)_P-rich and (010)_ca-rich slab structures. The
light blue frame shows the single layer of the (001) case, while for the three (010) cases, the A-type
layer is represented in a light blue frame, the B-type in a red frame (see text for details on the two
layers). Phosphates represented as yellow polyhedra, calcium ions light blue, oxygen atoms in red
and hydrogen in white.
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HA(101)
HA(110)
Figure S2. Lateral view of the HA (101) and (110) slab structures. The light blue frame shows the
single layer of each model. Phosphates represented as yellow polyhedra, calcium ions light blue,
oxygen atoms in red and hydrogen in white.
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Figure S3. Increasing loading for the HA(010)R surface. Color-coding: oxygen in red, hydrogen in
white, calcium in gray and phosphorus in orange.
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Figure S4. Increasing loading for the HA(010)_Ca-rich surface. Color-coding: oxygen in red, hydrogen
in white, calcium in gray and phosphorus in orange.
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Figure S5. Increasing loading for the HA(010)_P-rich surface. Color-coding: oxygen in red, hydrogen
in white, calcium in gray and phosphorus in orange.
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Figure S6. Increasing loading for the HA(101)RR surface. Color-coding: oxygen in red, hydrogen in
white, calcium in gray and phosphorus in orange.
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Table S1. Geometrical internal parameters, calculated as arithmetical average between all the
considered distances for each physisorption model case. All data in Å.
Structure and loading
<Ca2+---OW>
<PO---HW>
<OW1---HW2>
HA(001)
1W
2.33
1.56
--2W
2.41
1.79
--3W
2.46
1.75
--4W
2.47
1.75
--5W
2.47
1.80
1.87
6W
2.47
1.78
1.88
HA(010)R
1W
2.52
1.66
--2W
2.48
1.91
1.77
3W
2.47
1.84
1.76
4W
2.45
1.84
1.83
5W
2.44
1.83
1.88
HA(010)_Ca-rich
1W
2.42
1.76
--2W
2.42
1.66
1.79
3W
2.42
1.71
1.87
4W
2.42
1.79
1.87
5W
2.43
1.77
1.88
HA(010)_P-rich
1W
2.37
1.75
--2W
2.41
1.73
--3W
2.43
1.72
--4W
2.43
1.81
1.99
5W
2.44
1.80
1.97
HA(101)RR
1W
2.45
1.85
--2W
2.42
1.83
1.91
3W
2.39
1.78
1.81
Table 5.2. Geometrical internal parameters, calculated as arithmetical average between all the considered
distances for each physisorption model case. All data in Å.
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