We present a system of coupled degrees of freedom that can effectively describe the localization of intra-molecular excitations in the charge transfer solid PtCl. These excitations correspond to the Raman active motion of chlorines (symmetric Pt – Cl stretching). By fitting two parameters of the model we obtain an accurate description of the strong red-shifts that appear in the overtone Raman spectra of the isotopically pure material. The resulting intrinsic localized modes extend on length scales of the order of nanometers. With the same set of parameters the model can reproduce the specific structure of the Raman spectra of naturally abundant PtCl, which contains a random distribution of chloride isotopes.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 330 - 333
Industry sector: Personal & Home Care, Food & Agriculture
Topics: Informatics, Modeling & Simulation, Personal & Home Care, Food & Agriculture