TY - JOUR
T1 - Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids
T2 - A quantum-mechanical and infrared study
AU - Canepa, Pieremanuele
AU - Chiatti, Fabio
AU - Corno, Marta
AU - Sakhno, Yuriy
AU - Martra, Gianmario
AU - Ugliengo, Piero
PY - 2011/1/21
Y1 - 2011/1/21
N2 - The affinity of the (001) and of the water reacted (010)WR hydroxyapatite surfaces towards formic and alendronic acids is studied with density functional theory (PBE functional) using periodic boundary conditions based on Gaussian basis set. Structures, energetic of the adsorption and vibrational features of the adsorbates are computed in order to understand at the atomic level both the cariogenic processes (for the formic acid) and the features of anti-osteoporosis drugs (for the alendronic acid). For both molecules the interaction energy is very high on an absolute scale, and for all examined cases, it is higher on the (010)WR HA surface than on the (001) one. For the latter, a number of cases by which the acidic proton of the adsorbate is transferred to the HA surface are also characterized. For the formic acid case, experimental infrared spectra are also measured and the position and nature of the CO stretching bands have been found to be in excellent agreement with the quantum mechanical simulations. For alendronic acid IR experiments are still not available and the present predicted infrared spectra will be useful as a guide to interpret future experimental studies.
AB - The affinity of the (001) and of the water reacted (010)WR hydroxyapatite surfaces towards formic and alendronic acids is studied with density functional theory (PBE functional) using periodic boundary conditions based on Gaussian basis set. Structures, energetic of the adsorption and vibrational features of the adsorbates are computed in order to understand at the atomic level both the cariogenic processes (for the formic acid) and the features of anti-osteoporosis drugs (for the alendronic acid). For both molecules the interaction energy is very high on an absolute scale, and for all examined cases, it is higher on the (010)WR HA surface than on the (001) one. For the latter, a number of cases by which the acidic proton of the adsorbate is transferred to the HA surface are also characterized. For the formic acid case, experimental infrared spectra are also measured and the position and nature of the CO stretching bands have been found to be in excellent agreement with the quantum mechanical simulations. For alendronic acid IR experiments are still not available and the present predicted infrared spectra will be useful as a guide to interpret future experimental studies.
UR - http://www.scopus.com/inward/record.url?scp=78650501849&partnerID=8YFLogxK
U2 - 10.1039/c0cp01143f
DO - 10.1039/c0cp01143f
M3 - Article
SN - 1463-9076
VL - 13
SP - 1099
EP - 1111
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 3
ER -