Core-level XPS spectra of fullerene, highly oriented pyrolitic graphite, and glassy carbon

The C 1s spectra of fullerene C-60, highly oriented pyrolitic graphite (HOPG) and amorphous carbon (a-C) have been measured using X-ray photoemission. The assumed background due to the inelastic scattering of electrons of these spectra has been subtracted by the Tougaard's method. The relative intensities and the energy positions for the core-level satellites have been determined. For C-60, a comparison of the low energy pi type shake-up satellites gives good agreement between theory and experiment. Also, the energies of these features for fullerene and glassy carbon are very similar, whereas the corresponding energies for HOPG are somewhat larger, presumably, because of the higher density of the latter. Moreover, the atomic force microscopy (AFM) study indicates that the C-60 samples consist of a thick layer of large clusters on the Si(111) surface, which is in line with the molecular character of the XPS spectrum. Furthermore, the broad high energy satellite does not consist of a single plasmon but of many components due to collective excitations characteristic of molecules and solids. These features are discussed in the light of theoretical excitation energies. (C) 2002 Elsevier Science B.V. All rights reserved

The Sigma 13 (10-14) twin in alpha-Al2O3: A model for a general grain boundary

The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis pseudopotential method. Three configurations, stable with respect to intergranular cleavage, are identified: one Al-terminated glide-mirror twin boundary, and two O-terminated twin boundaries, with glide-mirror and two-fold screw-rotation symmetries, respectively. Their relative energetics as a function of axial grain separation are described, and the local electronic structure and bonding are analysed. The Al-terminated variant is predicted to be the most stable one, confirming previous empirical calculations, but in contrast with high-resolution transmission electron microscopy observations on high-purity diffusion-bonded bicrystals, which resulted in an O-terminated structure. An explanation of this discrepancy is proposed, based on the different relative energetics of the internal interfaces with respect to the free surfaces

First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the converged and optimized structures. We find significant contractions ($\sim$ 10 %) for both the Fe-W and the neighboring Fe-Fe interlayer spacings compared to the corresponding bulk W-W and Fe-Fe interlayer spacings. Compared to the Fe bcc bulk moment of 2.2 $\mu_B$, the magnetic moment for the surface layer of Fe is enhanced (i) by 15% to 2.54 $\mu_B$ for 1 ML Fe/5 ML W(110), and (ii) by 29% to 2.84 $\mu_B$ for 2 ML Fe/5 ML W(110). The inner Fe layer for 2 ML Fe/5 ML W(110) has a bulk-like moment of 2.3 $\mu_B$. These results agree well with previous experimental data

Thermodynamic Assessment of the Cu-Pt System

A CALPHAD assessment of the Cu-Pt system has been carried out. Two and four sublattice models were applied to describe the Gibbs free energies of ordered phases where the contribution of SRO is taken explicitly into account through the reciprocal parameters. The disordered fcc A1 and liquid phases were treated as substitutional solutions. A consistent set of parameters for the phases in the Cu-Pt system as obtained, and those parameters can satisfactorily reproduce the experimental phase equilibria and thermodynamic properties, such as enthalpies, activity of Cu, and long-range order parameters