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Register a new userCollective effects in photoionization of sodium clusters: plasmon resonance spill, induced attractive force and correlation minimum
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Photoionization studies of Na20 and Na92 clusters are carried out in a framework of linear response density functional theory. Cross sections show substantial spillover of plasmon resonances to the near-threshold ionization energies which are in reasonable agreements with measurements. The analysis of the oscillator strength, consumed by the cross section, lends further insights. The many-body interaction induced self-consistent field from density fluctuations suggests the existence of an attractive force. This may cause time-delayed plasmonic photoemissions in ultrafast measurements. At the waning end of the plasmon structure, a strong minimum in the cross sections from a correlation-driven coherence effect is predicted which can possibly be observed by the photoelectron spectroscopy.
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Some properties of small and medium sodium clusters are described within the RPA approach using a projected spherical single particle basis. The oscillator strengths calculated with a Schiff-like dipole transition operator and folded with Lorentzian functions are used to calculate the photoabsorbtion cross section spectra. The results are further employed to establish the dependence of the plasmon frequency on the number of cluster components. Static electric polarizabilities of the clusters excited in a RPA dipole state are also calculated. Comparison of our results with the corresponding experimental data show an overall good agreement.
The fission of highly charged sodium clusters with fissilities X>1 is studied by {em ab initio} molecular dynamics. Na_{24}^{4+} is found to undergo predominantly sequential Na_{3}^{+} emission on a time scale of 1 ps, while Na_{24}^{Q+} (5 leq Q leq 8) undergoes multifragmentation on a time scale geq 0.1 ps, with Na^{+} increasingly the dominant fragment as Q increases. All singly-charged fragments Na_{n}^{+} up to size n=6 are observed. The observed fragment spectrum is, within statistical error, independent of the temperature T of the parent cluster for T leq 1500 K. These findings are consistent with and explain recent trends observed experimentally.
Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic moment with respect to the cluster size and how competing interactions contribute to the quenching of orbital magnetism. We investigate here different theoretical methods to calculate the spin and orbital moments of Co clusters, and assess the performances of the methods in comparison with experiments. It is shown that density functional theory in conventional local density or generalized gradient approximations, or even with a hybrid functional, severely underestimates the orbital moment. As natural extensions/corrections we considered the orbital polarization correction, the LDA+U approximation as well as the LDA+DMFT method. Our theory shows that of the considered methods, only the LDA+DMFT method provides orbital moments in agreement with experiment, thus emphasizing the importance of dynamic correlations effects for determining fundamental magnetic properties of magnets in the nano-size regime.
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization [Phys. Rev. B 13, 4274 (1976)] with an explicit correction for the electron self-interaction (SIC) and (ii) a gradient-dependent augmentation of (i) by using the van Leeuwen and Baerends model potential [Phys. Rev. A 49, 2421 (1994)], in lieu of SIC, to implicitly restore electrons asymptotic properties. Ground state results from the two schemes for both molecules show differences in the shapes of mean-field potentials and bound-level properties. The choice of a xc scheme also significantly alters the dipole single-photoionization cross sections obtained by an abinitio method that incorporates linear-response dynamical correlations. Differences in the structures and ionization responses between C_60 and C_240 uncover the effect of molecular size on the underlying physics. Analysis indicates that the collective plasmon resonances with the gradient-based xc-option produce results noticeably closer to the experimental data available for C_60.
Cryogenic cluster beam experiments have provided crucial insights into the evolution of the metallic state from the atom to the bulk. Surprisingly, one of the most fundamental metallic properties, the ability of a metal to efficiently screen electric fields, is still poorly understood in small clusters. Theory has predicted that many small Na clusters are unable to screen charge inhomogeneities and thus have permanent dipole moments. High precision electric deflection experiments on cryogenically cooled Na$_N$ ($N<200$) clusters show that the electric dipole moments are at least an order of magnitude smaller than predicted, and are consistent with zero, as expected for a metal. The polarizabilities of Na clusters also show metal spheroid behavior, with fine size oscillations caused by the shell structure.
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