Showing papers by "Gaetano Granozzi published in 1989"
12 citations
TL;DR: In this paper, the electronic structure of [FeCpCO] 2 (μ-CO) 2, [FeCoCoCp CO 2 ] 2, and their methyl-substituted Cp derivatives have been accurately investigated by carrying out DV-Xα calculations and comparing the results with gas-phase UV photoelectron (PE) spectra.
9 citations
6 citations
01 Aug 1989-Materials Science and Engineering A-structural Materials Properties Microstructure and Processing
TL;DR: In this paper, the formation of a mixed layer is observed where the FePd 3 phase is dominant, that part of the iron film which does not mix with palladium is affected by the radiation damage resulting in the possible formation of the γ-Fe phase.
Abstract: In FePd bilayers (30 nm palladium on top of 45 nm iron), irradiated with 200 keV Kr 2+ ions at a dose of 2.5 × 10 16 cm −2 , the formation of a mixed layer is observed where the FePd 3 phase is dominant. That part of the iron film which does not mix with palladium is affected by the radiation damage resulting in the possible formation of the γ-Fe phase. The effect of a thermal annealing is investigated for both unirradiated and ion-beam-mixed samples. Specimens were characterized using Rutherford backscattering spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction and transmission electron microscopy.
5 citations
2 citations
TL;DR: In this article, the HeI photoelectron spectra of ω-ethylthioacetophenones Y-C6H4COCH2SC2H5 (Y = NO2, CN, H, Me, OMe) are assigned by means of the composite-molecule approach and ab-initio pseudopotential computations.
Abstract: The HeI photoelectron spectra of ω-ethylthioacetophenones Y-C6H4COCH2SC2H5(Y = NO2, CN, H, Me, OMe) are assigned by means of the composite-molecule approach and ab-initio pseudopotential computations. The splitting-of the first band–deriving from sulphur lone-pair ionization–observed when Y is an electron-withdrawing substituent is ascribed to the presence of two groups of rotamers. On experimental basis it is concluded that, in the most abundant conformer, the sulphur lone pair is nearly parallel to the π-system, while it is stabilized by distortion from planarity and S→π* charge-transfer interaction in the other conformer. Theoretical results on conformational stability (while obtained by means of a quite crude approach) are in agreement with this interpretation.
2 citations
01 Jan 1989
TL;DR: In this paper, the electronic structure of a series of dinuclear complexes containing metals of the VIII group is discussed by a complementary use of SCC Discrete Variational (DV-) Xα calculations and gas phase UV-photoelectron (UV-PE) spectroscopy.
Abstract: The electronic structure of a series of dinuclear complexes containing metals of the VIII group is discussed by a complementary use of SCC Discrete Variational (DV-) Xα calculations and gas- phase UV-photoelectron (UV-PE) spectroscopy. Differences in the solid-state structures of the investigated series are rationalized on the basis of the proposed bonding schemes. Theoretical results point out that both qualitative electron counting methods and the metal-metal distance are very pour tools to evaluate the nature of the metal-metal interaction and if a direct metal-metal bond is eventually present.
1 citations