Короткова, Ірина ВалентинівнаСахно, Ю.Э.2019-09-012019-09-012016-04-28https://dspace.pdau.edu.ua/handle/123456789/5712The main target of this article was the investigation, at an atomistic level, of the surface features of nanohydroxyapatites and of their interaction with selected molecules. As for the investigation methods, the main one was IR spectroscopy. Actually, this kind of spectroscopy exhibits a good sensitivity to molecular structures and to the interactions molecules can be involved in, and a satisfactory quantitative detection threshold. Quantum-chemical calculations of electronic parameters of model systems were carried out by TD-DFT method with the B3LYP functional and the 6-31G basis set.Article