Theoretical Study of Endohedral Fullerenes M@C60 (M = Li,Na, or K) in Periodic Boundary Conditions

Journal of Experimental and Theoretical Physics - Density functional calculations in periodic boundary conditions (PBCs) were performed to investigate the structural and electronic properties of...     

Multidimensional Continued Fractions,Dynamical Renormalization and KAM Theory

The disadvantage of ‘traditional’ multidimensional continued fraction algorithms is that it is not known whether they provide simultaneous rational approximations for generic vectors. Following ideas of Dani, Lagarias and Kleinbock-Margulis we describe a simple algorithm based on the dynamics of flows on the homogeneous space (the space of lattices of covolume one) that indeed yields best possible approximations to any irrational vector. The algorithm is ideally suited for a number of dynamical applications that involve small divisor problems. As an example, we explicitly construct a renormalization scheme for the linearization of vector fields on tori of arbitrary dimension.     

Shaping of picosecond pulses for pumping optical parametric amplification

The use of temporally shaped pump pulses for optical parametric chirped-pulse amplification can increase the efficiency and suppress possible spectral distortions in this process. With this goal in mind a novel method for shaping narrowband picosecond pulses has been developed. The method is based on the pulse stacking principle, where replicas of the incoming pulse are created in a specially designed four-beam interferometer. The replicas are recombined with appropriate relative delays. The interferometer design allows for a unique flexibility in varying the pulse shape, since all relevant degrees of freedom, such as relative intensities and delays between the pulse replicas are independently adjustable. Here we describe the design of our device in detail and report on the experimental demonstration of its pulse-shaping capabilities. PACS 42.65.Yj; 42.65.Re; 42.81.Gs     

Optical properties of a new IR converter for laser beam analysis

This work presents the temporal and spacial resolution of a new infrared (IR) converter based on thermal radiation emission. Using this converter, it is possible to measure the intensity distribution of laser beams with a wavelength between 1 and 20 μm. For this purpose, the laser radiation (for example, 10.6 μm) is converted into a wavelength coverage of 800–1100 nm. In the actual converter thin metal foils provide the basis of this method. The metal foils are heated to a temperature of 600–800 K. The emitted radiation of the foils defers into the near-infrared (NIR) area, thus enabling detection by camera systems based on silicate. Additional heat input of the laser results in a local temperature increase, and then the increase in radiation intensity can be measured. Typical thicknesses of converter metal foils are <5μm. Foil materials with a low thermal conductivity, good absorption of the measured laser beams, and a high melting temperature are particularly suitable. These parameters are well shown by using stainless steels, such as INOX (stainless steel 1.4310 CrNi steel). Using this material, it is possible to gain a maximum spatial resolution of 250 μm and a temporal resolution of 12.5 Hz, by a measurement range from 1 to 100 W/cm². The maximum measured intensity is 125 W/cm².     

Crossover between tetrahedral and hexagonal structures in liquid water

It is widely accepted that liquid water structure is comprised of two closely interweaved components; i.e. tetrahedral (low density) and hexagonal (high density) structures. The relative amount of these components is temperature and pressure dependent. We propose an order parameter, based on the radial distribution function, that quantifies the relative structural composition at any defined temperature and pressure, thus establishing the crossover point in structural dominance. At 300 K this point lies close to 2 kbar, pressure at which water looses most of its ‘anomalous’ properties.     

Anisotropic Dirac fermions in a Bi square net of SrMnBi2

We report the observation of highly anisotropic Dirac fermions in a Bi square net of SrMnBi(2), based on a first-principles calculation, angle-resolved photoemission spectroscopy, and quantum oscillations for high-quality single crystals. We found that the Dirac dispersion is generally induced in the (SrBi)(+) layer containing a double-sized Bi square net. In contrast to the commonly observed isotropic Dirac cone, the Dirac cone in SrMnBi(2) is highly anisotropic with a large momentum-dependent disparity of Fermi velocities of ~8. These findings demonstrate that a Bi square net, a common building block of various layered pnictides, provides a new platform that hosts highly anisotropic Dirac fermions.     

Quantum-confined electronic states in atomically well-defined graphene nanostructures

Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum-confined states in atomically well-defined graphene nanostructures remains an experimental challenge. Here, we study graphene quantum dots (GQDs) with well-defined edges in the zigzag direction, grown by chemical vapor deposition on an Ir(111) substrate by low-temperature scanning tunneling microscopy and spectroscopy. We measure the atomic structure and local density of states of individual GQDs as a function of their size and shape in the range from a couple of nanometers up to ca. 20 nm. The results can be quantitatively modeled by a relativistic wave equation and atomistic tight-binding calculations. The observed states are analogous to the solutions of the textbook "particle-in-a-box" problem applied to relativistic massless fermions.     

Improving the 1H indirect dimension resolution of 2D CRAMPS NMR spectra: a simulation and experimental investigation

An experimental and simulation investigation regarding the effect of various CRAMPS parameters (delays interleaved with the decoupling shape, z-rotation symmetry and offset frequency) on the DUMBO decoupling performance is presented using two model compounds, glycine and tyrosine·HCl. Although the conclusions of this work may be extended to the other homonuclear-decoupling schemes, this work focuses essentially on the effect of adding interleaved delays to DUMBO decoupling during the indirect dimension using different 2D pulse-scheme architectures. While the simulations revealed an increasing loss of the spectral resolution with longer delays (from 0 to 6 μs), the experimental 2D (1)H DUMBO NMR correlation spectra revealed that the inclusion of delays, during the indirect dimension, improves the (1)H resolution whether the z-rotation symmetry was used or not. The best experimental spectra are obtained when z-rotation symmetry and windows are combined.     

Modelling of optical absorption of silver NP’s produced by UV radiation embedded in mesostructured silica films

Hexagonal mesostructured films containing silver ions were obtained by sol–gel method. Brij 58 was used to produce channels into the film, which house these ions. The films were exposure to UV radiation to produced silver metallic nanoparticles. The presence of the metallic nanoparticles was determined by infrared spectroscopy and optical absorption. Besides, these nanoparticles and core–shell structures of silver–silver oxide nanoparticles were identified by high-resolution transmission electronic microscopy. From these measurements, the obtained size range for silver nanoparticles was 6.1 nm. The absorption spectrum located at 440 nm was modelled and well fitted with the Gans theory considering refractive index higher than the one coming from host matrix. This index is explained because the silver oxide shell modifies the local surrounding medium of the metallic nanoparticles.