Sugihara, Minoru; Meyer, Hendrik; Entel, Peter; Sakamoto, Yoshifumi; Hafner, Jürgen; Buss, Volker:
Ab initio molecular-dynamics simulations of adsorption of dye molecules at surfaces
In: International Symposium on Structure and Dynamics of Heterogeneous Systems: from atoms, molecules and clusters in complex environment to thin films and multilayers ; Duisburg, Germany, 24 - 26 February 1999 / Entel, Peter; Wolf, Dietrich (Hrsg.). - Singapore (u.a.): World Scientific, 2000, S. 36 - 43
Buchaufsatz/Kapitel in Sammelwerk2000Physik
Titel:
Ab initio molecular-dynamics simulations of adsorption of dye molecules at surfaces
Autor(in):
Sugihara, Minoru; Meyer, Hendrik; Entel, PeterLSF; Sakamoto, Yoshifumi; Hafner, Jürgen; Buss, Volker
Erscheinungsjahr
2000
Erschienen in:
Titel:
International Symposium on Structure and Dynamics of Heterogeneous Systems: from atoms, molecules and clusters in complex environment to thin films and multilayers ; Duisburg, Germany, 24 - 26 February 1999
Herausgeber(in):
Entel, PeterLSF; Wolf, DietrichLSF
Erscheinungsort
Singapore (u.a.)
Verlag
World Scientific
Erscheinungsjahr
2000
in:
S. 36 - 43
ISBN:
Signatur der UB

Abstract:

We present results of ab initio total energy calcns. and mol.-dynamics simulations of dye mols. on the NaCl(100) surface. The investigations conc. on the flat dye mols. 3,3'-dimethyloxacarbocyanine, [C19H17N2O2]+, which form sandwich-like structures if closely packed, and the cyanine mol. bis(1,3,3-trimethyl-2-indolinyl)monomethinium, [C21H23N2]+, which shows a typical stereochem. deformation due to two repulsive Me groups. The mol.-dynamics simulations are able to reproduce the exptl. obsd. configurations of the charged dye mols. on surfaces.