TOPIC: Development and Application of Quantum Chemical Methods
Modelling of electron collisions with molecules adsorbed on surfaces
GAP208/11/0452, Grant Agency of the Czech Republic
Abstract: 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 calculations in the gas phase. We propose two different approaches to describtion of an interaction of the electron with the crystalic surface. In the first phase of this project the surface will be approximated by a super-molecular cluster. This approach, while fully ab-initio, will set a limitation on a size of the surface due to computational complexity. Therefore in the second stage of the project we plan to link our scattering program based on DMR method with codes commonly used in quantum calculations of surfaces and clusters, such as VASP or WIEN2k.
Mgr. ÄŚURĂŤK Roman, Ph.D.
Department: Department of Theoretical Chemistry
Phone: (+420) 26605 3256
Fax: (+420) 286582307