DFT

The growth of ZnO clusters supported by ZnO-bilayers on Ag(111) and the interaction of these oxide nanostructures with water have been studied by a multi-technique approach combining temperature-dependent infrared reflection absorption spectroscopy (IRRAS), grazing-emission X-ray photoelectron spectroscopy, and density functional theory calculations.

This paper studies the influence of strain on the acid-base properties of oxide surfaces using density functional theory.

This paper studies the adsorption, desorption and fragmentation of borazine on Pt(110) by temperature-programmed desorption, ultraviolet photoemission spectroscopy, workfunction measurements and density functional theory.