JIRÁSEK Vít Institute of Physics AS CR, v.v.i.

Interpretation of the C=O Band of Modified Diamond Nanoparticles by Means of DFT Theory

Co-authors KOZAK Halyna, REMEŠ Zdeněk, KROMKA Alexander

Diamond nanoparticles (DNPs) are an interesting class of nanomaterials, which has many unique properties. Their applications in medicine and molecular biology have been mentioned. The DNPs were reviewed in sense of their surface chemistry and a range of analytic techniques was pointed out. The experimental analysis can be enhanced by theoretical models based on the first principles. An approach to theoretical analysis of infrared spectra was introduced. As an example, a part of FTIR spectra of the oxidized DNPs was interpreted by means of the DFT theory. The calculation of the C=O stretch vibrational frequencies of carboxylic and anhydride groups on certain model clusters enabled to explain the shift and splitting of the measured spectral bands.