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S Picozzi

Publications and source records attributed to S Picozzi.

8 recordsLinked to original sources
PubMed2005

Soft-x-ray photoemission spectroscopy and ab initio studies on the adsorption of NO2 molecules on defective multiwalled carbon nanotubes.

The adsorption of NO(2) molecules on defective multiwalled carbon nanotubes has been studied by soft-x-ray photoemission. The valence band and carbon core-level spectra have been acquired before, during, and after NO(2) exposure. The spectra show a reversible decrease of the density of states at the top of the valence band when NO(2) molecules are adsorbed on the (carbon nanotubes) CNTs. No shift of the C 1s spectra has been observed. Theoretical calculations, using density-functional theory, have been performed on the CNT + NO(2) system, considering semiconducting nanotubes with different diameters and introducing a Stone-Wales [Chem. Phys. Lett. 128, 501 (1986)] defect. The calculation confirms the decrease of the density of states at the top of the valence band in the CNT + NO(2) system, while close to the adsorption site new states appear very close to the Fermi level.

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PubMed2004

Electronic structure of crystalline copper phthalocyanine.

The electronic structure of copper-phthalocyanine (CuPc) has been studied both experimentally and theoretically. Experiments have been performed on alpha and beta crystalline phases, using photoemission spectroscopy to probe core levels and valence band spectra. Different photon energies have been used, in order to probe different sample depths. Only minor differences have been observed in the experimental data on the two different phases, except for a small charge effect on the beta phase crystal. First-principles calculations have been performed using the density functional for molecular and three-dimensional periodic solids (Dmol(3)) code on both the single CuPc molecule and the beta phase, allowing the identification of the different atomic and angular contributions to the experimental density of states. In particular, the highest occupied molecular level is mainly due to Cu and N states. The comparison between theoretical data obtained for the CuPc in the beta phase and in the single molecule shows that the interchain interaction between the molecules is negligible, whereas slightly stronger intrachain interactions occur.

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PubMed2004

Ozone adsorption on carbon nanotubes: the role of Stone-Wales defects.

First-principles calculations within the density functional theory have been performed in order to investigate ozone adsorption on carbon nanotubes. Particular emphasis is placed on the effects of Stone-Wales-like defects on the structural and electronic properties of (i) ideal tubes and (ii) tubes in the presence of ozone. Our results show that structural deformations induced on the pure carbon nanotubes by Stone-Wales defects are similar, as expected, to those induced on graphite; for the (10,0) tube, the semiconducting character is kept, though with a small reduction of the band gap. As for the ozone adsorption, the process on ideal nanotubes is most likely physisorption, though slightly stronger if compared to other previously studied molecules and consistent with the strong oxydizing nature of O(3). However, when ozone adsorbs on Stone-Wales defects, a strong chemisorption occurs, leading to relevant structural relaxations and to the formation of a CO covalent bond; this is consistent with experimental observations of CO functional groups, as well as of the liberation of CO gas phase and of the formation of C vacancies, thus explaining the consumption of the nanotube film upon ozone exposure.

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PubMed2002

Accurate first-principles detailed-balance determination of auger recombination and impact ionization rates in semiconductors.

The technologically important prediction of Auger recombination lifetimes in semiconductors is addressed by means of a fully first-principles formalism, based on precise energy bands and wave functions provided by the full-potential linearized augmented plane wave code. The minority carrier Auger lifetime is determined by two related approaches: (i) a direct evaluation within Fermi's golden rule, and (ii) an indirect evaluation, based on a detailed balance formulation combining Auger recombination and its inverse process, impact ionization, in a unified framework. Lifetimes determined with the direct and indirect methods show excellent consistency between them (i) for n-doped GaAs and (ii) with measured values for GaAs and InGaAs. This indicates the computational formalism as a new sensitive tool for use in materials performance optimization.

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PubMed1990

A 4-year experience with the Björk-Shiley Monostrut valve.

We reviewed 314 consecutive patients in whom a Björk-Shiley Monostrut aortic valve prosthesis was inserted by our cardiothoracic surgical unit from June 1982 through June 1986. The group comprised 220 males (70%) and 94 females (30%), with a mean age of 60 years (range, 5 to 83 years). Two hundred ninety-six patients (94%) received an aortic prosthesis alone, and the other 18 (6%) received both an aortic Monostrut valve and a Starr-Edwards mitral valve prosthesis. In each case, preoperative data were collected prospectively, and a questionnaire was sent at the time of follow-up. The median follow-up period was 23 months (range, 0 to 46 months); 6 (2%) of the patients were lost to follow-up. In the remaining 308 cases, there were 20 deaths (6.5%), 8 of which occurred within approximately 1 month after operation. There were no known instances of valve failure. One death occurred in the group that underwent double-valve replacement. Valve endocarditis accounted for 2 late deaths. With respect to preoperative dyspnea, 59 (19%) of the patients were in New York Heart Association functional Class I, 74 (24%) were in Class II, 138 (45%) were in Class III, and 37 (12%) were in Class IV. Postoperatively, there were 247 patients (80%) in Class I, 43 (14%) in Class II, 15 (5%) in Class III, and 3 (1%) in Class IV (p < 0.0001). All of the patients received postoperative anticoagulant therapy; 3.4% per year were subsequently readmitted for bleeding problems. Thromboembolic events necessitating hospitalization occurred in 3.0% of the patients per year. On the basis of these results, our early experience with the Björk-Shiley Monostrut valve in the aortic position has been satisfactory, with an acceptable rate of complications and no documented valve failures.

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