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O: Fachverband Oberflächenphysik

O 42: Poster Session II (Nanostructures at surfaces: arrays; Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: Other; Nanostructures at surfaces: Wires, tubes; Metal substrates: Adsorption of O and/or H; Metal substrates: Clean surfaces; Metal substrates: Adsorption of organic/bio moledules; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsorption of inorganic molecules; Metal substrates: Epitaxy and growth; Heterogeneous catalysis; Surface chemical reactions; Ab-initio approaches to excitations in condensed matter; Organic, polymeric, biomolecular films– also with adsorbates; Particles and clusters)

O 42.90: Poster

Mittwoch, 25. März 2009, 17:45–20:30, P2

Study of atomic adsorption on graphite monolayer by computer simulation — •Vitaliy Gorbenko — Classical Private University, Zaporozhye, Ukraine

Understanding of chemical interaction of various atoms with graphite and carbon-based structures is both scientifically and technologically important [1]. The calculations by semiemperical (PM3,PM6), ab-initio (Hartree-Fock) and density functional theory (DFT) methods have been used for study of main properties of the interaction and changes in electronic density of nanographite layers. The MOPAC2007 and GAMESS program packages have been used.

In graphite layers every carbon atom is bounded with three other carbon atoms via sp2 hybridization. Breaking the pi-bonds and producing additional sigma-bond is the main mechanism of chemisorption of atoms on graphite monolayers. The three typical adsorption sites have been found. Namely, first is single carbon atom, next is brige between nearest carbon atoms and last is center of hexagonal carbon cell. Cluster geometry, total energy, atom bonds orders, value of the electron density, atom orbital populations and molecular localized orbitals were obtained. The obtained results of calculations will be detailed and discussed.

[1] J.C. Meyer, A. K. Geim, M. I. Katsnelson, K. S. Novoselov, T. J. Booth, S. Roth, Nature Lett. 2007; 446:60.