407 research outputs found
Physical space description of decorated quasicrystals
In this paper the systematic method of dealing with the arbitrary decorations
of quasicrystals is presented. The method is founded on the average unit cell
formalism and operates in the physical space only, where each decorating atom
manifests itself just by an additional component of the displacement density
function in the average unit cell. Such approach allows us to use almost all
classical crystallography algorithms for structure refining based on
experimental data and may meaningly decrease the number of parameters which
have to be fit. Further help for such analysis may be the use of proposed
recently average Patterson function, here applied to decorated sets. As an
example we present a description of a class of decorated quasicrystals based on
Sturmian sequence of two interatomic spacings: we calculate explicitly
structure factor, the shape of average Patterson function and give an algorithm
for pattern analysis.Comment: 17 pages, 5 figure
An extinction rule for a class of 1D quasicrystals
We study decorated one-dimensional quasicrystal obtained by a non-standard
projection of a part of two-dimensional lattice. We focus on the impact of
varying relative positions of decorated sites. First, we give general
expression for the structure factor. Subsequently we analyze an example of
extinction rule.Comment: 5 pages, 2 figures, LaTex2e, to appear in ICQ9 Proceeding
(Philosophical Magazine
Pressure-induced changes of the vibrational modes of spin-crossover complexes studied by nuclear resonance scattering of synchrotron radiation
Nuclear inelastic scattering (NIS) spectra were recorded for the
spin-crossover complexes STP and ETP (STP =
[Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg- ethane)](ClO4)2 and
ETP =
[Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg-butane)](ClO4)2) at
30 K and at room temperature and also at ambient pressure and applied pressure
(up to 2.6 GPa). Spin transition from the high-spin (HS) to the low-spin (LS)
state was observed by lowering temperature and also by applying pressure at
room temperature and has been assigned to the hardening of iron-bond stretching
modes due to the smaller volume in the LS isomer
Density functional theory calculations and vibrational spectroscopy on iron spin-crossover compounds
Iron complexes with a suitable ligand field undergo spin-crossover (SCO),
which can be induced reversibly by temperature, pressure or even light.
Therefore, these compounds are highly interesting candidates for optical
information storage, for display devices and pressure sensors. The SCO
phenomenon can be conveniently studied by spectroscopic techniques like Raman
and infrared spectroscopy as well as nuclear inelastic scattering, a technique
which makes use of the M\"ossbauer effect. This review covers new developments
which have evolved during the last years like, e.g. picosecond infrared
spectroscopy and thin film studies but also gives an overviewon newtechniques
for the theoretical calculation of spin transition phenomena and vibrational
spectroscopic data of SCO complexes
Elucidating the structural composition of a Fe-N-C catalyst by nuclear and electron resonance techniques
FeâNâC catalysts are very promising materials for fuel cells and metalâair batteries. This work gives fundamental insights into the structural composition of an FeâNâC catalyst and highlights the importance of an inâdepth characterization. By nuclearâ and electronâresonance techniques, we are able to show that even after mild pyrolysis and acid leaching, the catalyst contains considerable fractions of αâiron and, surprisingly, iron oxide. Our work makes it questionable to what extent FeN4 sites can be present in FeâNâC catalysts prepared by pyrolysis at 900â°C and above. The simulation of the iron partial density of phonon states enables the identification of three FeN4 species in our catalyst, one of them comprising a sixfold coordination with endâon bonded oxygen as one of the axial ligands
Stable single α-Helices are constant force springs in proteins
Single α-helix (SAH) domains are rich in charged residues (Arg, Lys, and Glu) and stable in solution over a wide range of pH and salt concentrations. They are found in many different proteins where they bridge two functional domains. To test the idea that their high stability might enable these proteins to resist unfolding along their length, the properties and unfolding behavior of the predicted SAH domain from myosin-10 were characterized. The expressed and purified SAH domain was highly helical, melted non-cooperatively, and was monomeric as shown by circular dichroism and mass spectrometry as expected for a SAH domain. Single molecule force spectroscopy experiments showed that the SAH domain unfolded at very low forces (<30 pN) without a characteristic unfolding peak. Molecular dynamics simulations showed that the SAH domain unfolds progressively as the length is increased and refolds progressively as the length is reduced. This enables the SAH domain to act as a constant force spring in the mechanically dynamic environment of the cell
Allotetraploidization in Brachypodium May Have Led to the Dominance of One Parentâs Metabolome in Germinating Seeds
Seed germination is a complex process during which a mature seed resumes metabolic activity to prepare for seedling growth. In this study, we performed a comparative metabolomic analysis of the embryo and endosperm using the community standard lines of three annual Brachypodium species, i.e., B. distachyon (Bd) and B. stacei (Bs) and their natural allotetraploid B. hybridum (BdBs) that has wider ecological range than the other two species. We explored how far the metabolomic impact of allotetraploidization would be observable as over-lapping changes at 4, 12, and 24 h after imbibition (HAI) with water when germination was initiated. Metabolic changes during germination were more prominent in Brachypodium embryos than in the endosperm. The embryo and endosperm metabolomes of Bs and BdBs were similar, and those of Bd were distinctive. The Bs and BdBs embryos showed increased levels of sugars and the tricarboxylic acid cycle compared to Bd, which could have been indicative of better nutrient mobilization from the endosperm. Bs and BdBs also showed higher oxalate levels that could aid nutrient transfer through altered cellular events. In Brachypodium endosperm, the thick cell wall, in addition to starch, has been suggested to be a source of nutrients to the embryo. Metabolites indicative of sugar metabolism in the endosperm of all three species were not prominent, suggesting that mobilization mostly occurred prior to 4 HAI. Hydroxycinnamic and monolignol changes in Bs and BdBs were consistent with cell wall remodeling that arose following the release of nutrients to the respective embryos. Amino acid changes in both the embryo and endosperm were broadly consistent across the species. Taking our data together, the formation of BdBs may have maintained much of the Bs metabolome in both the embryo and endosperm during the early stages of germination. In the embryo, this conserved Bs metabolome appeared to include an elevated sugar metabolism that played a vital role in germination. If these observations are confirmed in the future with more Brachypodium accessions, it would substantiate the dominance of the Bs metabolome in BdBs allotetraploidization and the use of metabolomics to suggest important adaptive changes
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