Dipartimento di Chimica IFM, NIS Centre of Excellence and INSTM (Materials Science and Technology) National Consortium, UdR Torino, Via P. Giuria 7, Torino, Italy.
Phys Chem Chem Phys. 2011 Jan 21;13(3):1099-111. doi: 10.1039/c0cp01143f. Epub 2010 Nov 12.
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 C=O 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.
采用基于高斯基组的周期性边界条件和密度泛函理论（PBE 泛函）研究了（001）和水反应（010）WR 羟磷灰石表面对甲酸和阿仑膦酸的亲和力。为了在原子水平上理解致龋过程（对于甲酸）和抗骨质疏松药物的特征（对于阿仑膦酸），计算了吸附物的结构、吸附能和振动特征。对于这两种分子，相互作用能在绝对值上非常高，并且在所有检查的情况下，（010）WR HA 表面上的相互作用能都高于（001）表面。对于后者，还对一些吸附物的酸性质子转移到 HA 表面的情况进行了特征描述。对于甲酸情况，还测量了实验红外光谱，并且 C=O 伸缩带的位置和性质与量子力学模拟非常吻合。对于阿仑膦酸，红外实验仍然不可用，目前预测的红外光谱将有助于解释未来的实验研究。
