Optical absorption spectra of PtO and Pt2 in rare-gas matrices

The diatomic molecules, PtO and Pt₂, as well as atomic Pt, were isolated in Ar and Kr matrices at a temperature of ca.12K. The absorption spectra of these species were photographed in the wavelength region 2500–9000 Å. Probably three systems of PtO were observed but none of them seemed to correspond to the earlier analyzed intense systems of gaseous PtO having a ¹Σ state, designated X¹Σ, as their common lower state. The assumption that this state should be the ground state of PtO is thus rather uncertain. A single progression of sharp bands in the near-infrared spectrum was ascribed to the dimer Pt₂. In addition, some absorption lines due to Pt atoms were found in the ultraviolet region.     

Approximately central matrix units and the structure of noncommutative tori

The property of approximate divisibility forC*-algebras is introduced and studied. Simple approximately divisibleC*-algebras are shown to have nice nonstableK-theory properties. Non-rational noncommutative tori are shown to be approximately divisible. It follows that every simple noncommutative torus (in particular, every irrational rotation algebra) has stable rank one and real rank zero.     

Solvent affects the conformation of virginiamycin M1 (pristinamycin IIA, streptogramin A)

The streptogramins are antibiotics which act by binding two different components at separate nearby sites on the bacterial 50S ribosome, inhibiting protein synthesis. The first component, a macrolactone, is common to many of the streptogramin antibiotics and, thus, is referred to by many names including virginiamycin M1(VM1), pristinamycin IIA, ostreogrycin A and streptogramin A. X-Ray crystallographic studies of VM1 bound to ribosomes and to a deactivating enzyme show a different conformation to that of VM1 in chloroform solution. We now report the results of high resolution 2D NMR experiments that show that the conformation of VM1 in dimethyl sulfoxide and methanol differs from both that in chloroform solution and in the bound form. The 3D structure and the 1H NMR and 13C NMR chemical shifts of VM1 in dimethyl sulfoxide and methanol are described.     

A purely infinite AH-algebra and an application to AF-embeddability

We show that there exists a purely infinite AH-algebra. The AH-algebra arises as an inductive limit ofC*-algebras of the formC ₀([0, 1),M _k ) and it absorbs the Cuntz algebra ctive limit of the finite and elementaryC*-algebrasC ₀([0, 1),M _k ). As an application we give a new proof of a recent theorem of Ozawa that the cone over any separable exactC*-algebra is AF-embeddable, and we exhibit a concrete AF-algebra into which this class ofC*-algebras can be embedded.     

Unified treatment of fluorescence and raman scattering processes near metal surfaces

We present a general model study of surface-enhanced resonant Raman scattering and fluorescence focusing on the interplay between electromagnetic effects and the molecular dynamics. Our model molecule is placed close to two Ag nanoparticles and has two electronic levels. A Franck-Condon mechanism provides electron-vibration coupling. Using realistic parameter values for the molecule we find that an electromagnetic enhancement by 10 orders of magnitude can yield Raman cross sections sigma(R) of the order 10(-14) cm(2). We also discuss the dependence of sigma(R) on incident laser intensity.     

Semiclassical calculations of collision line broadening in Raman spectra of N2 and CO mixtures

We present a detailed theoretical study of pressure-broadened Raman line shapes in binary mixtures of nitrogen and carbon monoxide. The semiclassical Robert-Bonamy theory was used to calculate self-broadened Q-branch linewidths of N(2) and CO, and Lennard-Jones (LJ) potential energy surface parameters were fixed by comparing our results with extensive experimental linewidth data. For the case of N(2), the ab initio PES8 potential energy surface was investigated, however, the anisotropic repulsive part had to be reduced to ensure a good agreement with experimental linewidths. The agreement between calculations and experiments was remarkably good, both for self-broadened N(2) and CO Q-branch linewidths. Yet, our calculations were not able to predict the experimentally observed difference between Q- and S-branch linewidths of self-broadened N(2). The central results of this work are the Q-branch linewidths of N(2)-CO and CO-N(2), which have been calculated through an extrapolation of the parameters of the potential energy surfaces used for self-broadened linewidths by common combination rules.     

Optimized interactions for targeted self-assembly: application to a honeycomb lattice

We devise an inverse statistical-mechanical methodology to find optimized interaction potentials that lead spontaneously to a target many-particle configuration. Target structures can possess varying degrees of disorder, thus extending the traditional idea of self-assembly to incorporate both amorphous and crystalline structures as well as quasicrystals. For illustration purposes, our computational technique is applied to yield an optimized isotropic (nondirectional) pair potential that spontaneously yields the three-coordinated honeycomb lattice as the ground state structure in two dimensions. This target choice is motivated by its three-dimensional analog, the diamond lattice, which is known to possess desirable photonic band gap properties.     

Interface energy of semicoherent metal-ceramic interfaces

An ab initio based approach to determine energies and structures for semicoherent interfaces is developed and applied to the Fe(001)/VN(001) system. To account for elastic displacements resulting from the lattice misfit, we compare an atomistic approach using a model potential (embedded-atom method) with a continuum approach using the Peierls-Nabarro model. The total interface energy of the atomistic modeling is found to be well reproduced by the Peierls-Nabarro model, demonstrating that accurate interface energies of semicoherent interfaces can be obtained by combining first principles for the chemical part of the energy and a Peierls-Nabarro model to account for the elasticity of the media.     

Trapping of microparticles in the near field of an ultrasonic transducer

We are investigating means of handling microparticles in microfluidic systems, in particular localized acoustic trapping of microparticles in a flow-through device. Standing ultrasonic waves were generated across a microfluidic channel by ultrasonic microtransducers integrated in one of the channel walls. Particles in a fluid passing a transducer were drawn to pressure minima in the acoustic field, thereby being trapped and confined at the lateral position of the transducer. The spatial distribution of trapped particles was evaluated and compared with calculated acoustic intensity distributions. The particle trapping was found to be strongly affected by near field pressure variations due to diffraction effects associated with the finite sized transducer element. Since laterally confining radiation forces are proportional to gradients in the acoustic energy density, these near field pressure variations may be used to get strong trapping forces, thus increasing the lateral trapping efficiency of the device. In the experiments, particles were successfully trapped in linear fluid flow rates up to 1mm/s. It is anticipated that acoustic trapping using integrated transducers can be exploited in miniaturised total chemical analysis systems (microTAS), where e.g. microbeads with immobilised antibodies can be trapped in arrays and subjected to minute amounts of sample followed by a reaction, detected using fluorescence.