Maurizio Casarin

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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)
Porphyrins and their metal complexes are particularly well suitable for applications in photoelectronics, sensing, energy production, because of their chemical, electronic and optical properties. The understanding of the electronic properties of the pristine molecule is of great relevance for the study and application of the wide class of these compounds.(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)
The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down production methods may soon be required and self-assembly appears among the most promising alternatives. On-surface(More)
The reactions of pyrazole (Hpz) with some copper(II) carboxylates in the presence of water yield trinuclear copper derivatives characterized by the triangular core [Cu3mu3-OH)(mu-pz)3(RCOO)2] (R = H, C2H5, C3H7). Copper(II) formate gives [Cu3(mu3-OH)(mu-pz)3(HCOO)2(Hpz)2] (1), whereas copper propionate and butyrate afford(More)
The structure of two ordered stoichiometric TiO(2) nanophases supported on Pt(111) and (1x2)-Pt(110) substrates, prepared by reactive evaporation of Ti in a high-oxygen background, is compared by discussing experimental data (i.e. low-energy electron diffraction, scanning tunneling microscopy) and density functional theory calculations. Two rectangular(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)
Periodic density functional calculations are carried out to investigate the structure and the stability of hydrated/hydroxylated TiO(2) layered compounds, nanosheets, and nanotubes. Due to a very efficient interlayer hydrogen bonding, the ABA-stacked "step 3" H(2)Ti(3)O(7) compound is found to be the most stable bulk phase, in agreement with the experiment.(More)
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)