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 (Eds.). - Singapore (u.a.): World Scientific, 2000, pp. 346 - 347
2000book article/chapter in collection
Physics (incl. Astronomy)
thp
Title:
Ab initio molecular dynamics simulations of dye molecules on surfaces
Author:
Sugihara, Minoru;Entel, PeterUDE
LSF ID
1127
Other
connected with university
;Meyer, Hendrik;Buss, Volker;Falzewski, S.
Appears in
Workshop on Molecular Dynamics on Parallel Computers: John von Neumann Institute for Computing (NIC), Research Centre Jülich, Germany 8 - 10 February 1999
Editor:
Esser, Rüdiger;Grassberger, Peter;Grotendorst, Johannes;Lewerenz, Marius
Place of publication:
Singapore (u.a.)
Publisher:
World Scientific
Year of publication:
2000
in:
pp. 346 - 347
ISBN
981-02-4232-8
Library shelfmark:
ZZZG130406

Abstract:

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.