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Aufsatz
Theory for the optical properties of small Hg_n clusters
(1991)
The static and dynamical polarizabilities of the Hg-dimer are calculated by using a Hubbard Hamiltonian to describe the electronic structure. The Hamiltonian is diagonalized exactly within a subspace of second-quantized electronic states from which only multiply ionized atomic configurations have been excluded. With this approximation we can describe the most important electronic transitions including the effect of charge fluctuations. We analyze the polarizability as a function of the intraatomic Coulomb interaction ...
Aufsatz
On the localization of electrons and holes in Hg_n and rare-gas clusters
(1994)
We have used a microscopic theory to study the size dependence of the degree of localization of the valence electrons and holes in neutral an ionized rare-gas and Hg_n clusters. We discuss under which circumstances localization of the electrons and holes is favoured. We have calculated the ionization potential of Xe_n, Kr_n and small Hg_n clusters. Good agreement with experiments is obtained. We have also determined the dependence of the ionization potential on cluster structure.
Aufsatz
Vesicle motion during sustained exocytosis in chromaffin cells
(PLoS, 2015)
Chromaffin cells release catecholamines by exocytosis, a process that includes vesicle docking, priming and fusion. Although all these steps have been intensively studied, some aspects of their mechanisms, particularly those regarding vesicle transport to the active sites situated at the membrane, are still unclear. In this work, we show that it is possible to extract information on vesicle motion in Chromaffin cells from the combination of Langevin simulations and amperometric measurements. We developed a numerical ...
Aufsatz
Electronic origin of bond softening and hardening in femtosecond-laser-excited magnesium
(IOP, 2014)
Many ultrafast structural phenomena in solids at high fluences are related to the hardening or softening of particular lattice vibrations at lower fluences. In this paper we relate femtosecond-laser-induced phonon frequency changes to changes in the electronic density of states, which need to be evaluated only in the electronic ground state, following phonon displacement patterns. We illustrate this relationship for a particular lattice vibration of magnesium, for which we—surprisingly—find that there is both softening ...
Aufsatz
Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusters
(American Physical Society, 1993)
The size dependence of the ionization potential I_p(n) of van der Waals (vdW) bound clusters has been calculated by using a model Hamiltonian, which includes electron hopping, vdW interactions, and charge-dipole interactions. The charge-density and dipole-density distributions for both neutral and ionized n-atom clusters are determined self-consistently. The competition between the polarization energy of the neutral atoms surrounding a partially localized hole and the tendency toward hole delocalization in the ionized ...
Aufsatz
Squeezed thermal phonons precurse nonthermal melting of silicon as a function of fluence
(2013)
A femtosecond-laser pulse can induce ultrafast nonthermal melting of various materials along pathways
that are inaccessible under thermodynamic conditions, but it is not known whether there is any structural
modification at fluences just below the melting threshold. Here, we show for silicon that in this regime the
room-temperature phonons become thermally squeezed, which is a process that has not been reported
before in this material. We find that the origin of this effect is the sudden femtosecond-laser-induc ...
Aufsatz
Theoretical study of the structural dependence of nuclear quadrupole frequencies in high-T_c superconductors
(American Physical Society, 1989)
The remarkable difference between the nuclear quadrupole frequencies v_Q of Cu(1) and Cu(2) in YBa_2Cu_3O_6 and YBa_2Cu_3O_7 is analyzed. We calculate the ionic contribution to the electric field gradients and estimate, by using experimental results for Cu_2O and La_2CuO_4, the contribution of the d valence electrons. Thus, we determine v_Q1, v_Q2, and the asymmetry parameter η for YBa_2Cu_3O_6 and YBa_2Cu_3O_7. The number of holes in dthe Cu-O planes and chains is found to be important for the different behavior of ...
Aufsatz
Theory for the Photoacoustic Response to X-Ray Absorption
(American Physical Society, 1988)
A microscopic theory is presented for the photoacoustic effect induced in solids by x-ray absorption. The photoacoustic effect results from the thermalization of the excited Auger electrons and photoelectrons. We explain the dependence of the photoacoustic signal S on photon energy and the proportionality to the x-ray absorption coefficient in agreement with recent experiments on Cu. Results are presented for the dependence of S on photon energy, sample thickness, and the electronic structure of the absorbing solid.
Aufsatz
Theory for Optical Absorption in Small Clusters: Dependence on Atomic Structure and Cluster Size
(American Physical Society, 1994)
We present a theory which permits for the first time a detailed analysis of the dependence of the absorption spectrum on atomic structure and cluster size. Thus, we determine the development of the collective excitations in small clusters and show that their broadening depends sensitively on the tomic structure, in particular at the surface. Results for Hg_n^+ clusters show that the plasmon energy is close to its jellium value in the case of spherical-like structures, but is in general between w_p/ \wurzel{3} and ...