Münster 1997 – wissenschaftliches Programm

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CP: Chemische Physik

CP 19: Poster zur Sitzung CP 8(Fortführung am Do, 9:30-10:30)

CP 19.2: Poster

Mittwoch, 19. März 1997, 18:30–19:45, FBH

Structure Analysis of PTCDI on Ag(110) with Computer-Assisted Modelling — •R. Ellerbrake, C. Seidel, J. Poppensieker, H. Kopf, and H. Fuchs — Physikalisches Institut, Universit"at M"unster

Molecular modelling studies on perylene 3,4,9,10-tetracarboxylic dimethyldiimide (PTCDI) mono-, bi- and multilayers grown epitxially on Ag(110) substrate, as well as dynamic simulations of temperature dependend desorption of PTCDI on this substrate, have been performed. The simulations were based on experimental data from LEED and STM studies. Geometry optimizations were calculated with molecular mechanics, using UNIVERSAL Force Field. LEED images of the optimized structures were also computed and compared with the experimental data. Molecular modelling calculations and LEED simulations result in a similar structure compared to the experiment and provide more information about the absolute position of the adsorbat relative to the metal substrate.