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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Electronic and Optical Properties

CPP 23.8: Talk

Wednesday, March 25, 2009, 16:00–16:15, ZEU 114

Angular electronic "band structure" of molecules — •Yaroslav Pavlyukh and Jamal Berakdar — Martin-Luther-Universität Halle-Wittenberg

First principles calculations of the electronic structure of spherical molecules reveals that the valence band dispersion and bands filling are almost completely determined by the properties of angular momentum operator. With a very high accuracy we find the single particle states to disperse with the averaged angular momentum ℓ as E_ℓ= E₀ + ℓ(ℓ + 1)/2R². Angular electronic band bendings at large ℓ and all peculiarities in the band fillings of large fullerenes and their high symmetry derivatives can be explained within a unified picture as bands avoided crossing.