Cn films (n=50, 52, 54, 56, and 58) on graphite: cage size dependent electronic properties.

Novel semiconducting materials have been prepared under ultrahigh-vacuum conditions by soft-landing mass-selected Cn+ (50< or =n<60; even n) on highly oriented pyrolytic graphite surfaces at mean kinetic energies of 6 eV. In all cases, Cn films grow according to the Volmer-Weber mechanism: the surface is initially decorated by two-dimensional fractal islands, which in later deposition stages become three-dimensional dendritic mounds. We infer that Cn aggregation is governed by reactive sites comprising adjacent pentagons (or heptagons) on individual cages.

Coupled-cluster response theory with linear-r12 corrections: the CC2-R12 model for excitation energies.

Coupled-cluster response theory for vertical excitation energies within the second-order approximate coupled-cluster singles-and-doubles model CC2, including linear-r(12) corrections, is derived and implemented for Ansatze 1 and 2 of R12 theory. An orthonormal auxiliary basis set is used for the resolution-of-the-identity approximation in order to calculate the three- and four-electron integrals needed in R12 theory. The basis set convergence is investigated for a selected set of atoms and small molecules and it is found that in many cases the convergence is not improved.

Augmented reality with fibre optics.

In this paper we present the concept and the first results of the Fibre Optic Pointer - a miniaturized Augmented Reality system for craniofacial surgery. The objective is the integration into surgical instruments.

Tuning the reaction site for enzyme-free primer-extension reactions through small molecule substituents.

The replication of genetic information relies on the template-directed extension of DNA primers catalyzed by polymerases. The active sites of polymerases accept four different substrates and ensure fidelity and processivity for each of them. Because of the pivotal role of catalyzed primer extension for life, it is important to better understand this reaction on a molecular level.

A spirocyclic P-S cage cation: synthesis and formation of P7S6I2+.

Upon ionization of the P4S3I2 molecule with Ag[Al(OR)4], a highly reactive sulfonium cation P4S3I+ is generated (NMR simulated and assigned). At -80 degrees C this cation reacts with additional P4S3I2 to give either an iodophosphonium P4S3I3+ cation (NMR simulated and assigned) and P4S3 or to give several isomers of a metastable compound that is probably P8S3I3+. This mixture decomposes at 0 degrees C to give only three isomers of the spirocyclic P7S6I2+ cage cation (31P NMR simulated and assigned, X-ray of one isomer, IR assigned).

Structural changes in the vascular bundles of light-exposed and shaded spruce needles suffering from Mg deficiency and ozone pollution.

The correlation between structural changes of the vascular bundles and needle yellowing was examined for needles of damaged spruce (Picea abies (L.) Karst.) growing at a Mg-deficient and ozone polluted mountain site in the Central Black Forest (840m a.

Magnetic metamaterials at telecommunication and visible frequencies.

Arrays of gold split rings with a 50-nm minimum feature size and with an LC resonance at 200 THz frequency (1.5 microm wavelength) are fabricated. For normal-incidence conditions, they exhibit a pronounced fundamental magnetic mode, arising from a coupling via the electric component of the incident light.

Silver complexes of cyclic hexachlorotriphosphazene.

The first solid-state structures of complexed P3N3X6 (X = halogen) are reported for X = Cl. The compounds were obtained from P3N3Cl6 and Ag[Al(OR)4] salts in CH2Cl2/CS2 solution. The very weakly coordinating anion with R = C(CF3)3 led to the salt Ag(P3N3Cl6)2+[Al(OR)4]- (1), but the more strongly coordinating anion with R' = C(CH3)(CF3)2 gave the molecular adduct (P3N3Cl6)AgAl(OR')4 (3).

The RecQ gene family in plants.

RecQ helicases are conserved throughout all kingdoms of life regarding their overall structure and function. They are 3'-5' DNA helicases resolving different recombinogenic DNA structures. The RecQ helicases are key factors in a number of DNA repair and recombination pathways involved in the maintenance of genome integrity.

A close look at short C-CH3...potassium contacts: synthetic and theoretical investigations of [M2Co2(mu3-OtBu)2(mu2-OtBu)4(thf)n] (M = Na, K, Rb, thf = tetrahydrofuran).

Agostic interactions of the type Si-CH3M+ (M = alkali metal) are frequently mentioned in discussions of solid-state structures of trimethylsilyl compounds and the purpose of this work was to elucidate if they also exist in the related tert-butyl species by using density functional theory. The compounds [M2Co2(mu3-OtBu)2(mu2-OtBu)4(thf)n] (M = Na, n = 2; M = K, n = 0; M = Rb, n = 1) have been synthesised and their crystal structures determined. Close contacts of methyl groups with K atoms are observed in the solid-state structure of [K2Co2(mu3-OtBu)2(mu2-OtBu)4], and calculations of the rotational barrier of a tert-butoxy group about the axis through the C-O bond were performed.

Cationic P-S-X cages (X=Br, I).

The first condensed-phase preparation of ternary P-Ch-X cations (Ch=O-Te, X=F-I) is reported: [P5S3X2]+, [P5S2X2]+, and [P4S4X]+ (X=Br, I). [P5S3X2]+ is formed from the reaction of the Ag+/PX3 reagent with P4S3. The [P5S3X2]+ ions have a structure that is related to P4S5 by replacing P=S by P+--X and S in the four-membered ring by P(X).

Electron holography of thin amorphous carbon films: measurement of the mean inner potential and a thickness-independent phase shift.

The phase shift induced by thin amorphous carbon films with thicknesses between 1 and 16 nm was measured by electron holography in a transmission electron microscope. Large phase shifts Delta phi are observed as the thickness of the amorphous C films decreases which cannot be described by the well-known equation Delta phi = CE V0t (V0: mean inner Coulomb potential of the material, t: sample thickness). Data plotted in a Delta phi vs.

Cut-wire pairs and plate pairs as magnetic atoms for optical metamaterials.

We study the optical properties of metamaterials made from cut-wire pairs or plate pairs. We obtain a more pronounced optical response for arrays of plate pairs, a geometry that also eliminates the undesirable polarization anisotropy of the cut-wire pairs. The measured optical spectra agree with simulations, revealing negative magnetic permeability in the range of telecommunications wavelengths.

Ternary Mn/Ge/Se anions from reactions of [Ba2(H2O)9][GeSe4]: synthesis and characterization of compounds containing discrete or polymeric [Mn6Ge4Se17]6- units.

[Ba2(H2O)9][GeSe4] is suitable for the formation of novel M/14/16 anions [Mn6Ge4Se17]6- --discrete or linked in an as yet unprecedented porous network--with antiferromagnetically coupled Mn(II) centers and relatively small electronic excitation energies.

Ultrafast dynamics of excess electrons in molten salts: part II. Femtosecond investigations of Na-NaBr and Na-NaI melts.

Ultrafast dynamics of excess electrons in Na-NaBr and Na-NaI molten solutions at elevated temperatures (T = 953-1128 K) were investigated over an extended wavelength range. Modelling the time profiles resulted in two time constants tau 1 = (200 +/- 40) fs and tau 2 = (2.8 +/- 0.

Understanding of the structure, bonding, formation and decomposition of metalloid aluminum clusters--a Fourier transform ion cyclotron resonance study of solid AlCp*.

The investigation of the tetrahedral Al4Cp*4 cluster with Fourier transform ion cyclotron resonance mass spectrometry using laser desorption /ionization as the ionization method results in a couple of aluminum cluster compounds AlxCp*+y (x > y) with up to eight aluminum atoms. MS(n) experiments are performed in order to understand the formation and reactivity of the different species. Quantum chemical calculations of the structure and energy for all compounds identified complete this study.

DFT study of fullerene dimers.

Several [2+2] dimerization products of a fullerene Cn (n=50, 52, 54, 56, 58, 60) in its most stable form are presented and discussed. In total, 34 dimers are studied. Only symmetric Cn-Cn dimers (no mixed products) are reported, and only dimers of the fullerenes C50 to C58 with bonds between C atoms in adjacent pentagons are considered.

Soot formation and oxidation in oscillating methane-air diffusion flames at elevated pressure.

Comparisons with respect to the sooting tendency are made between stationary diffusion flames and diffusion flames with pulsations induced by oscillating fuel flow. Time-resolved measurements of the soot particle properties in the flames are obtained by combining Rayleigh-scattering, laser-induced incandescence, and extinction measurements into the RAYLIX method. Furthermore, flame luminosity at 590 nm and OH*-chemoluminescence signals at 310 nm are monitored to obtain data regarding the flame structure.

Swimming pool water--fractionation and genotoxicological characterization of organic constituents.

Swimming pool water treatment in general includes flocculation, sand filtration, and subsequent disinfection with chlorine. The continuous chlorination and input of organic material by bathers in combination with recirculation of the pool water leads to an accumulation of disinfection by-products (DBPs) in the water. Several DBPs have been identified as human carcinogens and are thought to cause allergic asthma.

Ge8R6: the ligands define the bonding situation within the cluster core.

The disproportionation reaction of Ge(i) halides open up a way to cluster compounds with an average oxidation state of the germanium atoms inside the cluster core in between 0 and 1. Simultaneously compounds with germanium in an oxidation state greater than i are formed. During the reaction of Ge(i) bromide with one equivalent of LiR (R = 2,6-(tBuO)(2)C(6)H(3)) the cluster compound Ge(8)R(6) and the molecular Ge(iv) compound R(3)GeBr were isolated, representing the reduction and the oxidation product of the disproportionation reaction, respectively.

Solid C58 films.

A new solid material has been created in ultra high vacuum by utilizing the aggregation process of C58 molecules deposited onto highly oriented pyrolytic graphite from a mass selected low-energy ion beam comprising C58+. Cluster fluxes of up to 3x10(11) ions s-1 cm-2 with impinging kinetic energies of 6+/-0.5 eV were typically applied.

[The technical possibilities in telemonitoring of physiological parameters].

For decades, telemonitoring of vital parameters has been a recurring topic among experts. Because of its lack of economical advantages it has not established itself as a standard up to now. Thanks to novel wireless communication technologies such as Bluetooth or Zigbee, the enormous technological progress in mobile communication via GSM, GPRS, as well as UMTS and various radical medical changes within disease management programs, currently very promising new potentials for telemonitoring are appearing.