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MM: Fachverband Metall- und Materialphysik

MM 12: Postersitzung I

MM 12.21: Poster

Monday, March 14, 2011, 17:30–19:00, P5

Electronic Structure of the Doped fcc- C60 Compound of Solid fcc-C60: Ab Initio Calculations — •Samaneh Javanbakht¹ and Saied Jalali Asadabadi² — ¹Department of Physics, Faculty of Science, University of Isfahan (UI), Isfahan 81744, Iran — ²Department of Physics, Faculty of Science, University of Isfahan (UI), Isfahan 81744, Iran

Electronic and structural properties were calculated for the fcc-C60 compound. The calculations were performed within the density functional theory (DFT) employing the augmented plane waves plus local orbital (APW+lo) method as implemented in the WIEN2k code. The C60 clusters were then positioned on the lattice sites of the fcc taking into account the highest symmetry. The carbon atoms were fully relaxed to minimize the interatomic forces. Single and double bond lengths were then calculated using the relaxed atomic positions. Total density of states (DOS) was calculated. We also doped an additional carbon atom as an impurity into the C60 clusters. Recalculating the bonds of this doped structure, we observed that the distinction between double and single bonds becomes less important as charge transfer proceeds in the fcc crystal. Moreover; we have calculated the bang gap of fcc-C@C60,and we realized that it is reduced incredibly.