Structure, properties and processes at surfaces and interfaces of materials from first pinciples calculations.Supervisor: RNDr. Andrej Antušek, PhD.
This page shows details on the project. The primary projects are displayed together with a list of sub-projects.
|Project description:||The project is focused on density functional calculations of surface and interface structures relevant for materials science and chemistry. By methods of theoretical and computational chemistry we will address grow of thin layer and consequently thermodynamic properties of such structures with possible applications in brazing and joining technology. Using our previous experience with intermolecular interactions, we will model interactions of molecules with surfaces, with focus on understanding of bonding mechanism. For smaller model systems we will use accurate relativistic CCSD(T) calculations as benchmarks to verify DFT results. Wavefunction calculations may be useful for selection of a proper DFT fuctional.|
|Kind of project:||VEGA ()|
|Department:||Department of Physics (UMAT MTF)|
|Project status:||Not approved|
|Project start date :||01. 01. 2012|
|Project close date:||31. 12. 2015|
|Number of workers in the project:||5|
|Number of official workers in the project:||5|
The following table shows the researcher workers who have been assigned official roles in a project.
|RNDr. Andrej Antušek, PhD.||zodpovedný riešiteľ|
|Bc. Alena Micháliková||administratíva|
|Mgr. Andrej Dobrotka, PhD.||spoluriešiteľ|
|Mgr. Filip Holka, PhD.||spoluriešiteľ|
|prof. RNDr. Miroslav Urban, DrSc.||spoluriešiteľ|