Main field of study: 011200 Physics
Area of specialization: Photonics of Heterogeneous and Condensed Systems
Division of photonics
Scientific advisor: prof. Tsyganenko A. A
Reviewer:  PhD Bulanin K. M.

A Study of surface sites of metal halogenides by IR spectroscopy 
and quantum chemistry methods
Maevskaia M.V.

Linkage isomerism isomerism of adsorbed molecules is essential for catalysis. The excess of energy of energetically less favorable isomer can be used to overcome the activation barriers. 
The ability of CO to form isomeric complexes with cationic sites of metal halides was studied by means of IR spectroscopy. Linkage isomerism was established for NaCl, KBr, KCl, where СO can be bound to the cations both through carbon and oxygen atoms.
Spectral data and quantum chemical calculations show that for these adsorbents isomeric form occurs only on the cations located at ribs or kinks of microcrystals. For LiF and MgF2 isomerism was not detected. Spectra of MgF2 reveal a low frequency band of CO adsorbed on anionic sites. The calculation shows that strong interaction with the anions diminishes the ability for isomerism.

The list of publications:
1. Book of abstracts. 5‘th International Conference on Semiconductor and Photochemistry, Saint-Petersburg, Russia (July, 2015).
2. Book of abstracts. The 3-rd International Symposium « Molecular Photonics »dedicated to academician A.N. Terenin, Saint-Petersburg, Russia (June, 2012).
3. Roman Belykh , Maria Maevskaya , Irina Krauklis , and Alexey Tsyganenko, « Linkage Isomerism of CO Adsorbed on Alkali Halides», Journal of Physical Chemistry A
Volume 119, Issue 11, 19 March 2015, Pages 2363-2370
4.  Aida V. Rudakova, Ulyana G. Oparicheva, Anastasiya E. Grishina, Maria Maevskaya, Alexei V Emeline, and Detlef Bahnemann, «Dependences of ZnO Photoinduced Hydrophilic Conversion on Light Intensity and Wavelengths»,  Journal of  Physical Chemistry C
Volume 119, Issue 18, 7 May 2015, pp 9824-9828