Theoretical quantum-mechanical and quantum-chemical study of electronic structure of solid surfaces, clusters and other nanostructures (mainly transition metals).

Chemisorption of atoms and simple molecules on these systems. Both magnetic and non-magnetic systems are studied.

RNDr. Štěpán Pick CSc.


Use of first-principles and semi-empirical (for complex non-periodic structures and/or for systems with important spin-orbit coupling) computational codes.

Prospective applications:

Catalysis, magnetic recording media, material science.


Interpretation of experimental results (e.g. photoemission spectra). Understanding trends in surface reactivity from energy calculation and from analysis of the local electronic density of states. Understanding and prediction of magnetic properties at nanoscale (value of magnetic moments, magnetic anisotropy, character of magnetic coupling, and sensitivity of these quantities to effects such as geometry changes or chemisorption).

Selected recent papers:

S. Pick, H. Dreysse, On the gas adsorption effect upon electronic structure of ferromagnetic Co(0001), Surf. Sci. 540 (2003) 389.

Z. Bastl, S. Pick, Angle resolved X-ray photoelectron spectroscopy study of Au deposited on Pt and Re surfaces, Surf. Sci. 566-568 (2004) 832.

S. Pick, V.S. Stepanyuk, A.L. Klavsyuk, L. Niebergall, W. Hergert, J. Kirschner, P. Bruno, Magnetism and structure on the atomic scale: Small cobalt clusters in Cu(001), Phys. Rev. B 70 (2004) 224419.

S. Pick, C. Demangeat, Density functional study of oxidation of the Mn-Co interface, Surf. Sci. 584 (2005) 146.