Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 27: Graphene II
O 27.4: Vortrag
Dienstag, 27. März 2012, 11:15–11:30, MA 041
(contribution withdrawn) Adsorption of beryllium atoms, dimers and clusters on graphene and in graphite investigated by DFT — •Yves Ferro1, Alain Allouche1, and Christian Linsmeier2 — 1Laboratoire de Physique des Interactions Ioniques et Moléculaires, Aix-Marseille Université /CNRS - UMR 6633, Campus de Saint Jérôme, Service 252, 13397 Marseille Cedex 20, France — 2Max-Planck-Institut für Plasmaphysik, EURATOM Association, Boltzmannstrasse 2, 85748 Garching b. München, Germany
We here investigate the interaction of beryllium with graphene and a bilayer of graphite by means of periodic DFT calculations. While non-magnetic, graphene and beryllium dimer can yield to an interacting structure in a magnetic electronic configuration; the magnetization is 1μB in the unit-cell. Another non-magnetic interacting structure has been found, but is not the electronic ground state. In all cases, we found the beryllium atoms and dimers to be more weakly bonded on graphene than in the bilayer, which is supported by the two following findings : (i) a Be atom is physisorbed on graphene while it is chemically bonded in the bilayer with an energy of about 1eV, (ii) the magnetic and non-magnetic beryllium dimers are adsorbed on graphene with energies of about one electron-Volt (1.3eV and 0.8 eV, respectively), while Be2 is bonded into the bilayer with an energy of 2.1eV. We eventually found the stability of Be clusters to increase with the size of the beryllium clusters in the bulk of graphite. We also found a charge transfer to occur from beryllium to graphite.