Sugihara, Minoru; Entel, Peter; Meyer, Hendrik; Buss, Volker; Falzewski, S.:

Ab initio molecular dynamics simulations of dye molecules on surfaces

In: Workshop on Molecular Dynamics on Parallel Computers: John von Neumann Institute for Computing (NIC), Research Centre Jülich, Germany 8 - 10 February 1999 / Esser, Rüdiger; Grassberger, Peter; Grotendorst, Johannes; Lewerenz, Marius (Hrsg.)
Singapore (u.a.): World Scientific (2000), S. 346-347
ISBN: 981-02-4232-8
Buchaufsatz / Kapitel / Fach: Physik
We have performed ab initio total energy calcns. and mol. dynamics simulations of dye mols. on NaCl(100) surfaces and in water. The flat trimethine dye mol. [C19H17N2O2]+, which forms sandwich-like structures, and the monomethine cyanine mol. [C21H23N2]+, which shows a typical stereochem. deformation due to two repulsive Me groups, have been simulated. The mol. dynamics simulations are able to reproduce the exptl. obsd. configuration of the charged mols. The behavior of the trimethine [C7H15N2]+ in water has also been simulated.