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1.
D. Andrae U. Häußermann M. Dolg H. Stoll H. Preuß 《Theoretical chemistry accounts》1990,77(2):123-141
Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z–28)+-core orbitals of the second row transition elements and the M(Z–60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results. 相似文献
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Hermann Stoll Gerhard Wagenblast Heinzwerner Preuβ 《Theoretical chemistry accounts》1980,57(2):169-178
Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6. 相似文献
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László von Szentpály Patricio Fuentealba Heinzwerner Preuss Hermann Stoll 《Chemical physics letters》1982,93(6):555-559
Semi-empirical pseudopotentials are used in calculating the ground-state potentials curves for single valence-electron molecular ions. Very accurate results are obtained and a number of predictions given. The ionization energies of the neutral dimers are evaluated. A spectroscopic rule enables us to estimate the A 1Σ+ state of KRb and RbCs. 相似文献
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Enhanced Responsivity of ZnSe‐Based Metal–Semiconductor–Metal Near‐Ultraviolet Photodetector via Impact Ionization (Phys. Status Solidi RRL 2/2018) 下载免费PDF全文
6.
Nanotextured multicrystalline Al‐BSF solar cells reaching 18% conversion efficiency using industrially viable solar cell processes 下载免费PDF全文
Bishal Kafle Abdul Mannan Timo Freund Laurent Clochard Edward Duffy Marc Hofmann Jochen Rentsch Ralf Preu 《固体物理学:研究快报》2015,9(8):448-452
We report recent achievements in adapting industrially used solar cell processes on nanotextured surfaces. Nanostructures were etched into c‐Si surfaces by dry exothermic plasma‐less reaction of F species with Si in atmospheric pressure conditions and then modified using a short post‐etching process. Nanotextured multicrystalline wafers are used to prepare Al‐BSF solar cells using industrially feasible solar cell proc‐ essing steps. In comparison to the reference acidic textured solar cells, the nanostructured cells showed gain in short circuit current (Jsc) of up to 0.8 mA/cm2 and absolute gain in conversion efficiency of up to 0.3%. The best nanotextured solar cell was independently certified to reach the conversion efficiency of 18.0%. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) 相似文献
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Andrea Preuß Marcus Korb Tobias Rüffer Jörn Bankwitz Colin Georgi Alexander Jakob Stefan E. Schulz Heinrich Lang 《无机化学与普通化学杂志》2020,646(13):670-680
The template synthesis of ethylenediamine ( 1 ) with 2-acetylcyclopentanone ( 2 ) and [Cu(OAc)2 · H2O] ( 5 ) produced [Cu(1-(2-cC5H6(O))C(Me)NCH2)2)] ( 6 ) in 82 % yield. Reaction of 5 with bis(benzoylacetone)diethylenetriamine ( 7 , = L H)[1] gave [Cu(μ-OAc)( L )(H2O)]2 ( 8 ). The solid-state structures of 6 and 8 were determined confirming that 8 possesses intra- and intermolecular hydrogen bonds resulting in a dimer formation. The thermal behavior of 6 – 8 was studied by TG and TG-MS. Under oxygen CuO was formed, whereas under Ar Cu/Cu2O ( 6 ) or Cu ( 8 ) was obtained. Complex 6 was used as CVD precursor for Cu and Cu-oxide deposition (substrate temp., 400–500 °C, N2, 60 mL · min–1; O2, 60 mL · min–1; pressure, 0.87–1.5 mbar). The as-obtained deposits show separated particles of different appearance at the substrate surface as evidenced by SEM. Non-volatile 8 was applied as spin-coating precursor for Cu and CuO formation [conc. 0.25 mol · L–1; volume 0.2 mL; 3000 rpm; depos. time 2 min; heating rate 50 K · min–1; holding time 60 min (Ar), 120 min (air) at 800 °C]. The samples on silicon consist of granulated particles (Ar) or are non-dense with a grainy topography (air). EDX and XPS measurements confirmed the formation of Cu (Ar) or CuO (O2) with up to 13 mol-% C impurity. 相似文献
8.
Gerhard Preuß 《Applied Categorical Structures》2000,8(3):463-474
Semiuniform convergence spaces form a common generalization of filter spaces (including symmetric convergence spaces [and thus symmetric topological spaces] as well as Cauchy spaces) and uniform limit spaces (including uniform spaces) with many convenient properties such as cartesian closedness, hereditariness and the fact that products of quotients are quotients. Here, for each semiuniform convergence space a completion is constructed, called the simple completion. This one generalizes Császár's -completion of filter spaces. Thus, filter spaces are characterized as subspaces of convergence spaces. Furthermore, Wyler's completion of separated uniform limit spaces can be easily derived from the simple completion. 相似文献
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