CaF 2 crystals as representatives of the class of ionic nonamorphizable insulators were irradiated with many different swift heavy ions of energy above 0.5 MeV/u providing a broad range of electronic energy losses (S e ). Beam-induced modifications were characterized by Channeling Rutherford Backscattering Spectrometry (C-RBS) and x-ray diffraction (XRD), complemented by transmission electron microscopy (TEM). Results from C-RBS give evidence of significant damage appearing above a S e threshold of 5 ± 2 keV/nm. A second critical S e appears around 18 ± 3 keV/nm; below this value the damage as function of ion fluence saturates at 20%, while above this the damage saturation level increases with S e , reaching ∼60% for ions of S e = 30 keV/nm. XRD measurements also show effects indicating two threshold values. Above 5 keV/nm, the widths of the XRD reflection peaks increase due to the formation of nanograins, as seen by TEM, while a significant decrease of the peak areas only occurs above 18 keV/nm. The track radii deduced from C-RBS measurements are in agreement with those extracted from the fluence evolution of the widths of the XRD peaks. Moreover, track radii deduced from the peak area analysis are slightly smaller but in agreement with previous track observations by high resolution electron microscopy. Calculations based on the inelastic thermal spike model suggest that the lower threshold at 5 keV/nm is linked to the quenching of the molten phase, whereas the threshold at 18 keV/nm can be interpreted as quenching of the boiling phase. The results of CaF 2 are compared with other nonamorphizable materials such as LiF and UO 2 .
We present a theoretical model to study the dynamics of metallic clusters embedded in a rare gas matrix. We describe the active electrons of the embedded cluster using time dependent density functional theory, while the surrounding matrix is described in terms of classical molecular dynamics of polarizable atoms. The coupling between the cluster and the rare gas atoms is deduced from the work of Gross and Spiegelmann [J. Chem. Phys. 108, 4148 (1998)] and reformulated explicitly in a simple and efficient density functional form. The electron rare gas interaction takes the form of an averaged dipole fluctuation term, which retains the van der Waals long range interaction, and a short range repulsive pseudopotential, which accounts for the Pauli repulsion of the electron by the rare gas atom. We applied our model to Na clusters embedded in Ar matrix. For the latter we developed an efficient local pseudopotential, which allows studying systems containing more than 10(3) Ar atoms. We show that large systems are indeed necessary to account properly for long range polarization of the matrix, that competes with the matrix confinement effect. We focus our study on Na(2), Na(4), and Na(8). For each system, we have determined the geometry of the most favorable trapping site by means of damped molecular dynamics. We present the effect of matrix embedding on the optical absorption spectrum. For Na(2), the trapping site can be unambiguously identified by comparison of the absorption spectrum with experiment. For Na(4) the spectrum of the embedded cluster is significantly different from the free cluster spectrum, while for Na(8) differences are less pronounced.
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