TOPIC: Development and Application of Quantum Chemical Methods
Modelling of the electron energy loss spectra of molecules adsorbed on surfaces by use of the DMR method
No. 202/08/0631, Grant Agency of the Czech Republic
The goal of the project is to develop ab-initio methods and tools for a theoretical modelling of the electron-loss spectroscopy (EELS) on surfaces. The starting point for this research will be the inelastic DMR method developed in our group for EELS modelling in the gas phase. The surface structure and energetic bands will be described by the existing and well-established methods and codes as VASP and WIEN2k. In the first stage we focus the research on a study of vibrational EELS spectra of small hydrocarbons on the metallic and metallic-oxide surfaces. These results and tools developed are of a great importance for the understanding and interpretation of the EELS spectra for all sorts of surface reactions as for example the surface catalysis.
Mgr. ÄŚURĂŤK Roman, Ph.D.
Department: Department of Theoretical Chemistry
Phone: (+420) 26605 3256
Fax: (+420) 286582307