Tomas Bucko

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For organic and hybrid electronic devices, the physicochemical properties of the contained interfaces play a dominant role. To disentangle the various interactions occurring at such heterointerfaces, we here model a complex, yet prototypical, three-component system consisting of a Cu−phthalocyanine (CuPc) film on a(More)
Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties(More)
The adsorption of NO molecules on small Pd(n) (n = 1-6) clusters has been studied using first-principles density-functional theory. Three adsorption sites were considered: vertex (on-top), bridge, and hollow. Adsorption is strong, ranging from 2 to 3 eV. In all cases NO adsorbs in a bent configuration. Calculated shifts in N-O bond vibration frequencies(More)
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