Radiospectroscopic and dielectric spectra of nanomaterials

The shape of lines in the radiospectroscopic (NMR and EPR) and dielectric spectra of materials formed by nanoparticles (hereafter, nanomaterials) is analyzed theoretically. The theory is developed in the framework of the core and shell model according to which a nanoparticle consists of two regions whose properties are affected and unaffected by the surface, respectively. The changes in the resonance frequency, the relaxation time, and the static permittivity due to the surface tension are taken into account, and the Gaussian and Lorentzian shapes of homogeneously broadened lines are considered. The inhomogeneous broadening of the spectral lines is examined for several types of nanoparticle size distributions. It is demonstrated that the splitting of the initial lines in the spectra of bulk systems into pairs of lines with a decrease in the particle size is a specific feature of the spectra of nanoparticles. The intensities and half-widths of the lines are investigated as functions of the parameters of the size distribution of nanoparticles. The results of theoretical calculations are compared with recent experimental data on the ¹⁷O and ²⁵Mg NMR spectra of nanocrystalline MgO. The theoretical dependences of the intensity, the resonance frequency, and the half-width of the spectral lines are in good agreement with the experimental data. The proposed theory offers a satisfactory explanation of the behavior of the static permittivity in BaTiO₃ ceramic materials with nanometer-sized grains.     

Pressure induced transitions in calcium: a tight-binding approach

A tight-binding (TB) hamiltonian for calcium is built with a high precision parametrization technique based on density functional calculations of the energy bands and the total energy at various lattice volumes. The new set of TB parameters is appropriate to study phenomena under pressures as high as 20 GPa. Specifically, both the metal to nonmetal transition at 4 GPa and the structural transition fcc to bcc at 19 GPa are well reproduced. These transitions and several static properties are in excellent agreement with experiments. Phonon frequencies, plasmon energy, melting temperature and the coefficient of thermal expansion were calculated with a molecular dynamics scheme of this TB hamiltonian.     

Influence of strain on the magneto-exciton in single and coupled InP/GaInP quantum disks

We investigated theoretically the influence of strain on the exciton in both single and three vertically coupled self-assembled quantum dot systems in the presence of a perpendicular magnetic field. For the single disk, we find that the heavy-hole exciton is the ground state, while for the system of three stacked disks, the light hole state was found to be lower in energy. Results for the diamagnetic shift were compared with experimental results.     

Broader Societal Issues of Nanotechnology

Nanoscale science and engineering are providing unprecedented understanding and control over the basic building blocks of matter, leading to increased coherence in knowledge, technology, and education. The main reason for developing nanotechnology is to advance broad societal goals such as improved comprehension of nature, increased productivity, better healthcare, and extending the limits of sustainable development and of human potential. This paper outlines societal implication activities in nanotechnology R&D programs. The US National Nanotechnology Initiative annual investment in research with educational and societal implications is estimated at about $30 million (of which National Science Foundation (NSF) awards about $23 million including contributions to student fellowships), and in nanoscale research with relevance to environment at about $50 million (of which NSF awards about $30 million and EPA about $6 million). An appeal is made to researchers and funding organizations worldwide to take timely and responsible advantage of the new technology for economic and sustainable development, to initiate societal implications studies from the beginning of the nanotechnology programs, and to communicate effectively the goals and potential risks with research users and the public.     

Mechanism in homogeneous catalysis; NMR as a prime mover

An overview of the contribution of NMR to the development of our understanding of homogeneous catalysis is presented, with an emphasis on work from the author’s research group.     

Computational analysis of native and modified oligofructosides

This paper presents a quantum chemical calculation of native (2–7 fructoside residues) and chemically modified (2–4 fructoside residues) levan molecule models. A levan modification was carried out by oxidation and the following reduction or hyrdazonation of the fructoside rings. The conformational particularity and reaction ability was studied for the native and for the modified levan molecules.     

Noise-impact estimates per FTA and APTA criteria

In a recent paper, light-rail line noise exposures were predicted both in terms of maximum pass-by sound levels for comparison to APTA criteria and day-night average sound levels for comparison to FTA criteria. For the local land uses and ambient noise conditions of the project, the distances for the unmitigated pass-by noise exposures to attenuate to the APTA and FTA criteria limits were estimated and the numbers of included dwellings counted. The results found that the FTA impact-onset (i.e., “some-impact”) criterion curve yielded significantly greater noise exposed areas while the APTA criteria yielded results between those of the FTA “some”- and “severe”-impact curves. However, those results only applied to the specific project under evaluation. This paper attempts to extend and generalize the comparison by parametric computation of exposed areas using both the FTA and APTA procedures. Predicted exposures in this paper are compared as a function of background ambient sound levels, type of land use impacted, numbers of daytime and nighttime operations, and train pass-by maximum sound levels. At very low background ambient sound levels, FTA tended to predict the greatest exposure, while in very noisy environments, APTA predicted more exposure. APTA predicted more exposure with low numbers of daily and/or nighttime operations, and FTA predicted more exposure with high numbers, but the comparative exposures were strongly dependent upon background ambient sound level and land use. For train pass-by maximum sound levels, APTA tended to show more exposure for very quiet pass-bys and to be intermediate to FTA/some and FTA/severe for noisier events—with the comparative exposures strongly dependent upon background ambient and land use.     

Mechanism of formation of highly conductive layer on ZnO crystal surface

The mechanism of formation of a thin highly conductive layer, which is known to be present on ZnO surface, has been proposed. This process has been assumed to consist in accumulation of mobile shallow donors at crystal surface due to their drift in band-bending electric field caused by adsorbed oxygen. Experimental results that confirm this mechanism have been obtained.