Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Poster: Nanoparticles and Composite Materials
CPP 8.17: Poster
Montag, 26. März 2012, 17:30–20:00, Poster A
DFT studies of clusters in external fields — •Manuel Matt, Marcus Beck, and Peter Nielaba — University of Konstanz, Department of Physics, 78457 Konstanz, Germany
Density functional theory (DFT) studies on the stability and structural properties of small clusters are performed. One point of interest is the arranging of diverse Si nano clusters. We use external electrostatic fields for ordering purposes of these clusters by polarization effects. Here we could stabilize a chain of up to five Si7 clusters in a Car-Parrinello MD simulation with the CPMD package. We further investigate the Al13H cluster which has several isomers with different positions of the hydrogen atom. We analyze the effects of electrostatic and magnetic fields on these systems in order to explore the possibility to switch the isomers by external fields. For this we are using the OCTOPUS package. We found a switching between the two isomers of the neutral Al13H cluster at high magnetic fields.