https://jannik-roth.github.io/tags/dft/Recent content in DFT on Jannik P. RothHugo -- 0.147.2enWed, 28 Oct 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_zno/Wed, 28 Oct 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_zno/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. Published in ChemPhysChem, 2020https://jannik-roth.github.io/papers/2020_strain/Wed, 12 Aug 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_strain/This paper studies the influence of strain on the acid-base properties of oxide surfaces using density functional theory. Published in The Journal of Physical Chemistry C, 2020https://jannik-roth.github.io/papers/2020_borazine/Mon, 04 May 2020 00:00:00 +0000https://jannik-roth.github.io/papers/2020_borazine/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. Published in Physical Chemistry Chemical Physics, 2020