Location of muonium and hydrogen in C60 fullerene and associated electronic structure and hyperfine properties

The unrestricted Hartree-Fock (UHF) procedure is used to investigate the locations, associated electronic structures and hyperfine interactions for muonium and hydrogen in C₆₀ fullerene. Our results indicate that from total energy considerations, in keeping with earlier investigations, the exohedral model has the lowest energy. However, the energies of the endohedral model involving the muonium (hydrogen) inside the fullerene and bonded to one of the carbon atoms, and of the muon at the center are found to be almost equal, contrary to earlier results. The hyperfine interaction constant for the endohedral site is in good agreement with that required to explain the lower observed muon spin-rotation (SR) frequency in the C₆₀-muonium system. The same appears to be the case for the exohedral model. However, there seems to be some uncertainty about the theoretical result in the latter case due to significant admixtures of higher spin states in the UHF wave-function. Additionally, in solid fullerene, the calculated location of the muonium for the exohedral model is such that it could be bonded to two fullerene molecules and therefore a muonium attached to a simple fullerene may not be representative of the exohedral state. This feature as well as the difficulty for the exohedral model of explaining the observed equality of the correlation times for relaxation effects associated with both SR and¹³C relaxation times in nuclear magnetic resonance (NMR) experiments suggests that the endohedral model for muonium cannot at present be ruled out as a viable model in favor of the exohedral model. Possible avenues for future investigations to resolve some of the problems for both exohedral and endohedral models are discussed. Results obtained for muonium at the center of fullerene are presented and compared to the features of the observed high frequency SR signal, and possible improvements in theory are discussed.     

Algebraic density property of Danilov–Gizatullin surfaces

A Danilov–Gizatullin surface is an affine surface V which is the complement of an ample section S for the ruling of a Hirzebruch surface. The remarkable theorem of Danilov and Gizatullin states that the isomorphism class of V depends only on the self-intersection number (S.S). In this paper we apply the theorem of Danilov–Gizatullin to prove that the Lie algebra generated by the complete algebraic vector fields on V coincides with the set of all algebraic vector fields of V.     

Investigation of low-abundant in vitro metabolites of stable isotope-labelled BAL4815 by accurate mass capillary-LC-ESI-qTof-MS and MS/MS

The metabolic profile of BAL4815, an antifungal azole drug, was determined using in vitro rat hepatocyte incubations and subsequent analysis by capillary LC-qTof-MS and MS/MS including accurate mass determination. For the detection of the metabolites, a mixture of the drug and its deuterium-labelled analogue was used for incubations. Metabolic stability of BAL4815 was high in cultured rat hepatocytes. However, several low-abundant metabolites were detected by the use of capillary LC-qTof-MS and manual investigation of the data. The peak intensity of the most abundant metabolite was close to the limit of detection. Except for an apparent oxidation product, the masses of the other detected metabolites could not be assigned to a single and frequently occurring biotransformation. Accurate mass determination and possible elemental compositions suggested that metabolism occurred through a combination of glutathionylation and defluorination. This was verified using accurate mass MS/MS. The use of accurate mass measurements and the derived suggestions for the elemental compositions were essential to elucidate this atypical metabolic pathway. A mass accuracy better than 8 ppm could be achieved for most assigned MS and MS/MS signals with intensities less than 6 cps in the spectra.     

Energy spectra considerations for synchrotron radiotherapy trials on the ID17 bio‐medical beamline at the European Synchrotron Radiation Facility

The aim of this study was to validate the kilovoltage X‐ray energy spectrum on the ID17 beamline at the European Synchrotron Radiation Facility (ESRF). The purpose of such validation was to provide an accurate energy spectrum as the input to a computerized treatment planning system, which will be used in synchrotron microbeam radiotherapy trials at the ESRF. Calculated and measured energy spectra on ID17 have been reported previously but recent additions and safety modifications to the beamline for veterinary trials warranted a fresh investigation. The authors used an established methodology to compare X‐ray attenuation measurements in copper sheets (referred to as half value layer measurements in the radiotherapy field) with the predictions of a theoretical model. A cylindrical ionization chamber in air was used to record the relative attenuation of the X‐ray beam intensity by increasing thicknesses of high‐purity copper sheets. The authors measured the half value layers in copper for two beamline configurations, which corresponded to differing spectral conditions. The authors obtained good agreement between the measured and predicted half value layers for the two beamline configurations. The measured first half value layer was 1.754 ± 0.035 mm Cu and 1.962 ± 0.039 mm Cu for the two spectral conditions, compared with theoretical predictions of 1.763 ± 0.039 mm Cu and 1.984 ± 0.044 mm Cu, respectively. The calculated mean energies for the two conditions were 105 keV and 110 keV and there was not a substantial difference in the calculated percentage depth dose curves in water between the different spectral conditions. The authors observed a difference between their calculated energy spectra and the spectra previously reported by other authors, particularly at energies greater than 100 keV. The validation of the beam spectrum by the copper half value layer measurements means the authors can provide an accurate spectrum as an input to a treatment planning system for the forthcoming veterinary trials of microbeam radiotherapy to spontaneous tumours in cats and dogs.     

Investigation of expected location of muonium in normal state in III–V semiconductors and associated muon hyperfine interaction

The location and hyperfine properties of muonium in AlP is investigated by the unrestricted Hartree-Fock cluster procedure. Two minima are found, one at the aluminium tetrahedral interstitial site, and the other at the corresponding phosphorus site. The former is deeper by 0.25 eV and separated from the other minimum by a steep maximum of 0.63 eV in the hexagonal region. Using the calculated electronic wave functions, the muon hyperfine constant, after vibrational averaging, comes out smaller than the value for free muonium, the ratio being 0.93. This value is, however, significantly higher than the experimental results in GaP and GaAs.Briefly reported in Abstract at American Physical Society meeting in New Orleans, March 1988, see Bull. Am. Phys. Soc. 33 (1988) 1364.     

Magnetic properties of (111) Cu/Fe multilayers

The magnetic properties of (111) Cu/Fe multilayers grown on Cu underlayers of several thickness (2000-500-50 Å) on cleaved mica have been investigated by Mössbauer spectroscopy and SQUID magnetometry. The analysis of experimental results suggests that 2.5 monolayers of ψ-Fe interfaced with Cu evolves partially from paramagnetic to ferromagnetic states as the Cu underlayer thickness is reduced to 50 Å and partially from weak to strong antiferromagnetism.     

Algebraic density property of homogeneous spaces

Let X be an affine algebraic variety with a transitive action of the algebraic automorphism group. Suppose that X is equipped with several fixed point free nondegenerate SL₂-actions satisfying some mild additional assumption. Then we prove that the Lie algebra generated by completely integrable algebraic vector fields on X coincides with the space of all algebraic vector fields. In particular, we show that apart from a few exceptions this fact is true for any homogeneous space of form G/R where G is a linear algebraic group and R is a closed proper reductive subgroup of G.     

Oxidation state and short range order at the surfaces of amorphous Fe40Ni40P14B6 ribbons

Conversion electron Mössbauer spectroscopy (CEMS) was used to study the oxidation state at the surfaces of amorphous Fe₄₀Ni₄₀P₁₄B₆ ribbons obtained by melt-spinning in air and vacuum heated at 583 K. Different concentrations of ferric and ferrous ions depend on the different behaviour of phosphorous diffusion towards the two surfaces during low annealing temperature.