Maurizio Casarin

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The Al(III)-binding abilities of two aldaric acids, D-saccharic acid and mucic acid (the neutral form is denoted as H(2)L), were studied in solution by means of pH potentiometric, (1)H and (13)C NMR, and ESI-MS techniques. The most probable conformations and isomeric binding modes of the complexes formed in solution were determined by density functional(More)
A semiempirical addition of dispersive forces to conventional density functionals (DFT-D) has been implemented into a pseudopotential plane-wave code. Test calculations on the benzene dimer reproduced the results obtained by using localized basis set, provided that the latter are corrected for the basis set superposition error. By applying the(More)
A novel two-step bottom-up approach to construct a 2D long-range ordered, covalently bonded fullerene/porphyrin binary nanostructure is presented: in the first place, reversible supramolecular interactions between C60 and 5,15-bis(4-aminophenyl)-10,20-diphenylporphyrin are exploited to obtain large domains of an ordered binary network, subsequently a(More)
Periodic density functional calculations have been used to investigate the structure and stability of epitaxial vanadium oxide films grown on the TiO(2)(001) anatase surface. The formation energy of films of V(2)O(5) stoichiometry, initially low, is found to rapidly increase with the film thickness, at variance to what is obtained for reduced pseudomorphic(More)
We report on a stepwise on-surface polymerization reaction leading to oriented graphene nanoribbons on Au(111) as the final product. Starting from the precursor 4,4″-dibromo-p-terphenyl and using the Ullmann coupling reaction followed by dehydrogenation and C-C coupling, we have developed a fine-tuned, annealing-triggered on-surface polymerization that(More)
Density functional molecular cluster calculations are combined with X-ray photoelectron spectroscopy (XPS), quadrupolar mass spectrometry (QMS), and diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy to investigate the interaction of CO2 with alpha-Al2O3 and partially reduced alpha-Al2O3. The electronic structure of the stoichiometric and(More)
A careful choice of the surface coverage of iron phthalocyanine (FePc) on Ag (110) around the single monolayer allows us to drive with high precision both the long-range supramolecular arrangement and the local adsorption geometry of FePc molecules on the given surface. We show that this opens up the possibility of sharply switching the catalytic activity(More)
A bottom-up route towards the synthesis of titania nanosheets is explored, alternative to the exfoliation of layered titanates. Nanosheets are assembled from the constituent elements and epitaxially matched to a suitable substrate: (1 x 2)-Pt(110). Their basic lepidocrocite structure is modulated at the nanoscale due to coincidence with the substrate.(More)
We explore a photochemical approach to achieve an ordered polymeric structure at the sub-monolayer level on a metal substrate. In particular, a tetraphenylporphyrin derivative carrying para-amino-phenyl functional groups is used to obtain extended and highly ordered molecular wires on Ag(110). Scanning tunneling microscopy and density functional theory(More)