Nanostructured surfaces

DFT computational studies of cellulose molecules adsorption on carbon nanostructures
Isokov T.1, Borysiuk V.1, Hizhnyi Yu., Nedilko S.1, Zhydachevskyy Ya.2, Gomenyuk O.3, Scheludko V.3
1 Taras Shevchenko National University of Kyiv, 64/13 Volodymyrska st., Kyiv 01033, Ukraine   
E-mail: isokovtd@gmail.com
2 Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, Warsaw 02-668, Poland.

3O. Dovzhenko Hlukhiv National Pedagogical University, Hlukhiv, Ukraine

The needs of modern electronics require elaboration of hybrid composite materials with unique properties. The composite materials, where the matrix is micro/nanosized cellulose and carbon nanostructure is a filler, reveal some advantages that allowed their practical use in many applications [1]. The ab-initio electronic structure calculations can provide important information about interactions between the components of the composites and ensure successful elaboration of materials with optimized characteristics. The work presents results of the computational studies of cellulose molecules adsorption on the surfaces of carbon nanostructures –sheets and fragments of nanotubes. Both molecules and adsorbents were considered as molecular clusters (fragments). The DFT - based geometry-optimized calculations of electronic structures of carbon nanostructures with adsorbed molecules were carried out by Gaussian 09 program package [2]. Relaxed geometries, binding energies, cellulose molecules charge changes in adsorbed and free states were calculated and analyzed. Formation of the chemical bonds between cellulose molecules and carbon nanostructures was analyzed in detail. Obtained results are discussed in view of potential use of cellulose-carbon composite materials in various optical and optoelectronic applications.

1.	Frank, E., Steudle, L. M., Ingildeev, D., Spörl, J. M., & Buchmeiser, M. R. (2014). Carbon Fibers: Precursor Systems, Processing, Structure, and Properties. Angewandte Chemie International Edition, 53(21), 5262–5298.
2.	M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al. Gaussian 09 (Gaussian, Inc., Wallingford, CT, 2009).