1,437 research outputs found
Dynamics and fragmentation mechanism of (CH3-C5H4)Pt(CH3)3 on SiO2 Surfaces
The interaction of (CH3-C5H4)Pt(CH3)3
((methylcyclopentadienyl)trimethylplatinum)) molecules on fully and partially
hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were
investigated using density functional theory (DFT) and finite temperature
DFT-based molecular dynamics simulations. Fully and partially hydroxylated
surfaces represent substrates before and after electron beam treatment and this
study examines the role of electron beam pretreatment on the substrates in the
initial stages of precursor dissociation and formation of Pt deposits. Our
simulations show that on fully hydroxylated surfaces or untreated surfaces, the
precursor molecules remain inactivated while we observe fragmentation of
(CH3-C5H4)Pt(CH3)3 on partially hydroxylated surfaces. The behavior of
precursor molecules on the partially hydroxylated surfaces has been found to
depend on the initial orientation of the molecule and the distribution of
surface active sites. Based on the observations from the simulations and
available experiments, we discuss possible dissociation channels of the
precursor.Comment: 18 Pages, 5 Figure
Time-dependent energy absorption changes during ultrafast lattice deformation
The ultrafast time-dependence of the energy absorption of covalent solids
upon excitation with femtosecond laser pulses is theoretically analyzed. We use
a microscopic theory to describe laser induced structural changes and their
influence on the electronic properties. We show that from the time evolution of
the energy absorbed by the system important information on the electronic and
atomic structure during ultrafast phase transitions can be gained. Our results
reflect how structural changes affect the capability of the system to absorb
external energy.Comment: 7 pages RevTeX, 8 ps figures, submitted to Journal of Appl. Physic
Origin of the insulating state in honeycomb iridates and rhodates
A burning question in the emerging field of spin-orbit driven insulating
iridates, such as Na2IrO3 and Li2IrO3 is whether the observed insulating state
should be classified as a Mott-Hubbard insulator derived from a half-filled
relativistic j_eff=1/2 band or as a band insulator where the gap is assisted by
spin-orbit interaction, or Coulomb correlations, or both. The difference
between these two interpretations is that only for the former, strong
spin-orbit coupling (lambda >~ W, where W is the band width) is essential. We
have synthesized the isostructural and isoelectronic Li2RhO3 and report its
electrical resistivity and magnetic susceptibility. Remarkably it shows
insulating behavior together with fluctuating effective S=1/2 moments, similar
to Na2IrO3 and Li2IrO3, although in Rh4+ (4d5) the spin-orbit coupling is
greatly reduced. We show that this behavior has non-relativistic one-electron
origin (although Coulomb correlations assist in opening the gap), and can be
traced down to formation of quasi-molecular orbitals, similar to those in
Na2IrO3.Comment: 7 pages, 7 figure
Stand und Perspektiven der Abwasserbeseitigung im Freistaat Sachsen - Gesichtspunkte für einen wirtschaftlichen Ausbau
N-glycans of human amniotic fluid transferrin stimulate progesterone production in human first trimester trophoblast cells in vitro
Aims: During pregnancy, the placenta produces a variety of steroid hormones and proteins. Several of these substances have been shown to exert immunomodulatory effects. Progesterone is thought to mediate some of these effects by regulating uterine responsiveness. The aim of this study was to clarify the effect of amniotic fluid transferrin and its N-glycans on the release of progesterone by first trimester trophoblast cells in vitro. Methods: Cytotrophoblast cells were prepared from human first trimester placentae by trypsin-DNAse dispersion of villous tissue followed by a percoll gradient centrifugation and depletion of CD45 positive cells by magnetic cell sorting. Trophoblasts were incubated with varying concentrations (50-300 mug/ml) of transferrin from human amniotic fluid and serum as well as with N-glycans obtained from amniotic fluid transferrin. Culture supernatants were assayed for progesterone by enzyme-immunometric methods. Results: The release of progesterone increased in amniotic fluid transferrin- and N-glycan-treated trophoblast cell cultures compared to untreated trophoblast cells. There was no stimulating effect of serum transferrin on the progesterone production of trophoblast cells. Conclusions: The results suggest that amnion-transferrin and especially its N-glycans modulate the endocrine function of trophoblasts in culture by up regulating progesterone secretion
Theory for the ultrafast ablation of graphite films
The physical mechanisms for damage formation in graphite films induced by
femtosecond laser pulses are analyzed using a microscopic electronic theory. We
describe the nonequilibrium dynamics of electrons and lattice by performing
molecular dynamics simulations on time-dependent potential energy surfaces. We
show that graphite has the unique property of exhibiting two distinct laser
induced structural instabilities. For high absorbed energies (> 3.3 eV/atom) we
find nonequilibrium melting followed by fast evaporation. For low intensities
above the damage threshold (> 2.0 eV/atom) ablation occurs via removal of
intact graphite sheets.Comment: 5 pages RevTeX, 3 PostScript figures, submitted to Phys. Re
Na2IrO3 as a molecular orbital crystal
Contrary to previous studies that classify Na2IrO3 as a realization of the
Heisenberg-Kitaev model with dominant spin-orbit coupling, we show that this
system represents a highly unusual case in which the electronic structure is
dominated by the formation of quasi-molecular orbitals (QMOs), with substantial
quenching of the orbital moments. The QMOs consist of six atomic orbitals on an
Ir hexagon, but each Ir atom belongs to three different QMOs. The concept of
such QMOs in solids invokes very different physics compared to the models
considered previously. Employing density functional theory calculations and
model considerations we find that both the insulating behavior and the
experimentally observed zigzag antiferromagnetism in Na2IrO3 naturally follow
from the QMO model.Comment: Final version, accepted by PR
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