Tomas Bucko

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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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