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Monolayer self-organization of cyclodextrins on carbon surface |
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| Authors: | Egor S. Bykov Kirill A. Kopytin Lyudmila A. Onuchak Vladislav A. Blatov |
| Affiliation: | 1. Department of Physical Chemistry and Chromatography, Samara University, Samara, Russian Federation;2. Samara Center for Theoretical Materials Science (SCTMS), Samara University, Samara, Russian Federation |
| Abstract: | A quantum-chemical semi-empirical PM3 and Gaussian 09 method has been used to evaluate the structure of a monolayer of α- and β-cyclodextrins on a carbon surface. The adsorption energies for various types of packing of cyclodextrin molecules in a dense monolayer have been calculated. It has been established that the monolayers with the “sideway” orientation of the cyclodextrin molecules to the carbon surface are most energetically favorable. |
| Keywords: | adsorption cyclodextrins graphene monolayers PM3 |