Physico-Chemical nanomaterials science

Modeling of the adsorption cyanine benzo[c,d]indole on the surface of substrates of different nature.
Sieryk M.M.1,2, Dimitriev O.P.1
1 V. Lashkaryov Institute of Semiconductor Physics NAS of Ukraine. Prospect Nauki, 41, Kyiv-03028, Ukraine. 
E-mail: serikmykola@gmail.com
2 Institute of High Technologies, T.Shevchenko National University of Kyiv, 64  Volodymyrska  str, Kyiv, 01601,Ukraine.

Organo-inorganic heterostructures based on conjugated polymethine-type compounds are promising for the creation of OLED and photovoltaic cells [1, 2]. The conformational dynamics and the nature of the location of the molecule on the surface of solid substrates greatly affects the kinetics of energy and charge transfer between molecules and can lead to significant changes in photophysical processes.
In this report, adsorption of monometine base, 2-[(3-Methyl-3H-benzothiazol-2-ylidene)methyl]benzo[c,d]indole, to different types of surfaces is studied: Au(111), amorphous SiO2 and fullerite C60. The method of molecular dynamics (MD) revealed specific molecular conformation depending on the aggregate state and the distance to the surface. The density functional method (DFT) was used to calculate the energy of interactions between adsorbed molecules and the binding molecule to the surface energy.
As a result of these studies, the data were obtained how molecular layers are formed on subsrates of different types. The optimal variants of the location of adsorbed molecules on the substrate surface have been calculated. The basic models of supramolecular structures of the compound are obtained, which are prone to formation of adsorbates on the surface. The energies of intermolecular interactions in such complexes are calculated, as well as the interaction energy of the molecule to the substrate and its dependence profile from distance to the surface. The results can be used to correctly describe the features of molecular behavior of this type of compounds during formation of thin-film structures on different surfaces.

1.	Zhang H., Niesen B. Cyanine tandem and triple-junction solar cells // Organic Electronics-2016.-30.-P.191-199.
2.	Pertegás A., Tordera D.Light-Emitting Electrochemical Cells Using Cyanine Dyes as the Active Components // J. Am. Chem. Soc.-2013.-135 (48).-P. 18008–18011.