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21.
Andréi Zaitsevskii Elena Rykova Nikolai S. Mosyagin Anatoly V. Titov 《Central European Journal of Physics》2006,4(4):448-460
The relativistic effective core potential (RECP) approach combined with the spin-orbit DFT electron correlation treatment
was applied to the study of the bonding of eka-mercury (E112) and mercury with hydrogen and gold atoms. Highly accurate small-core
shape-consistent RECPs derived from Hartree-Fock-Dirac-Breit atomic calculations with Fermi nuclear model were employed. The
accuracy of the DFT correlation treatment was checked by comparing the results in the scalar-relativistic (spin-orbit-free)
limit with those of high level scalar-relativistic correlation calculations within the same RECP model. E112H was predicted
to be slightly more stable than its lighter homologue (HgH). The E112-Au bond energy is expected to be ca. 25–30 % weaker
than that of Hg-Au. The role of correlations and magnetic (spin-dependent) interactions in E112-X and Hg-X (X=H, Au) bonding
is discussed. The present computational procedure can be readily applied to much larger systems and seems to be a promising
tool for simulating E112 adsorption on metal surfaces. 相似文献
22.
Vereshchagin Anatoly N. Karpenko Kirill A. Elinson Michail N. Goloveshkin Alexander S. Ushakov Ivan E. Egorov Mikhail P. 《Research on Chemical Intermediates》2018,44(9):5623-5634
Research on Chemical Intermediates - A novel four-component stereoselective synthesis of polysubstituted piperidines is reported. The Knoevenagel–Michael–Mannich cascade of two... 相似文献
23.
The shot noise in the current through a quantum dot is calculated as a function of voltage from the high-voltage Coulomb-blockaded regime to the low-voltage Kondo regime. Using several complementary approaches, it is shown that the zero-frequency shot noise (scaled by the voltage) exhibits a nonmonotonic dependence on voltage, with a peak around the Kondo temperature. Beyond giving a good estimate of the Kondo temperature, it is shown that the shot noise yields additional information on the effects of electronic correlations on the local density of states in the Kondo regime, unaccessible in traditional transport measurements. 相似文献
24.
25.
Leiba Rodman Ilya M. Spitkovsky Hugo J. Woerdeman 《Proceedings of the American Mathematical Society》2002,130(5):1365-1370
We consider Toeplitz operators with symbols that are almost periodic matrix functions of several variables. It is shown that under certain conditions on the group generated by the Fourier support of the symbol, a Toeplitz operator is Fredholm if and only if it is invertible.
26.
Pauline Fournier Iwan Cornelius Mattia Donzelli Herwig Requardt Christian Nemoz Marco Petasecca Elke Bräuer-Krisch Anatoly Rosenfeld Michael Lerch 《Journal of synchrotron radiation》2016,23(5):1180-1190
Microbeam radiation therapy (MRT) is a novel irradiation technique for brain tumours treatment currently under development at the European Synchrotron Radiation Facility in Grenoble, France. The technique is based on the spatial fractionation of a highly brilliant synchrotron X‐ray beam into an array of microbeams using a multi‐slit collimator (MSC). After promising pre‐clinical results, veterinary trials have recently commenced requiring the need for dedicated quality assurance (QA) procedures. The quality of MRT treatment demands reproducible and precise spatial fractionation of the incoming synchrotron beam. The intensity profile of the microbeams must also be quickly and quantitatively characterized prior to each treatment for comparison with that used for input to the dose‐planning calculations. The Centre for Medical Radiation Physics (University of Wollongong, Australia) has developed an X‐ray treatment monitoring system (X‐Tream) which incorporates a high‐spatial‐resolution silicon strip detector (SSD) specifically designed for MRT. In‐air measurements of the horizontal profile of the intrinsic microbeam X‐ray field in order to determine the relative intensity of each microbeam are presented, and the alignment of the MSC is also assessed. The results show that the SSD is able to resolve individual microbeams which therefore provides invaluable QA of the horizontal field size and microbeam number and shape. They also demonstrate that the SSD used in the X‐Tream system is very sensitive to any small misalignment of the MSC. In order to allow as rapid QA as possible, a fast alignment procedure of the SSD based on X‐ray imaging with a low‐intensity low‐energy beam has been developed and is presented in this publication. 相似文献
27.
The strong electromagnetic coupling between surface plasmon polariton modes on opposite interfaces of a finite thickness periodically nanostructured metal film has been studied. Surface polariton dispersion and associated electromagnetic field distributions have been analyzed. It was shown that at a frequency that corresponds to the crossing of film Bloch modes of different symmetries, the radiative losses of surface polaritons that are related to the polaritons' coupling to light during propagation on the structured surface are suppressed. 相似文献
28.
An optimization problem of interactive inhomogenous flows (Steiner multicommodity network flow problem) is formulated. The problem's main characteristic is a fixed charge change when combining multicommodity communications. In this paper we propose a method for solving this problem which, in order to restrict the search on the feasible domain, reduces the original problem to a concave programming problem in the form: min {f(x)|xX} wheref:n is a concave function, andX
0
n
is a flow polytope defined by network transportation constraints. For practical large-scale problems arising from planning transportation networks on inhomogeneous surfaces defined by a digital model, a method of local optimization over a flow polytope vertex set is proposed, which is far more effective in comparison with the Gallo and Sodini method under polytope strong degeneracy conditions. 相似文献
29.
Stishov SM Petrova AE Shikov AA Lograsso TA Isaev EI Johansson B Daemen LL 《Physical review letters》2010,105(23):236403
The heat capacity of MnSi at B = 0 and B = 4 T was measured in the temperature range 2.5-100 K. To analyze the data, calculations of the phonon spectrum and phonon density of states in MnSi were performed. The calculated phonon frequencies were confirmed by means of inelastic neutron scattering. The analysis of the data suggests the existence of negative contributions to the heat capacity and entropy of MnSi at T > T(c) that may imply a specific ordering in the spin subsystem in the paramagnetic phase of MnSi. 相似文献
30.