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排序方式: 共有143条查询结果,搜索用时 15 毫秒
1.
Pomogaev V. A. Lee H. J. Goh E. Tchaikovskaya O. N. Kononov A. I. Avramov P. V. 《Russian Physics Journal》2022,64(11):2076-2081
Russian Physics Journal - Theoretical calculations of excited states in the complexes of gold and silver three-atom nanoclusters with carbon quantum nanodots are performed using the M062X... 相似文献
2.
Structure and electronic properties of hollow‐caged C60 fullerene‐derived (MN4)nC6(10 − n) (M = Zn,Mg, Fe,n = 1−6) complexes 下载免费PDF全文
Vladimir A. Pomogaev Pavel V. Avramov Alex A. Kuzubov Victor Ya. Artyukhov 《International journal of quantum chemistry》2015,115(4):239-244
Unique hollow‐caged (MN4)nC6(10 ? n) (M = Zn, Mg, Fe, n = 1?6) complexes designed by introduction of n porphyrinoid fragments in C60 fullerene structure were proposed and the atomic and electronic structures were calculated using LC‐DFT MPWB95 and M06 potentials and 6‐311G(d)/6‐31G(d) basis sets. The complexes were optimized using various symmetric configurations from the highest Oh to the lowest C1 point groups in different spin states from S = 0 (singlet) to S = 7 (quindectet) for M = Fe to define energetically preferable atomic and electronic structures. Several metastable complexes were determined and the key role of the metal ions in stabilization of the atomic structure of the complexes was revealed. For Fe6N24C24, the minimum energy was reported for C2h, D2h, and D4h symmetry of pentet state S = 2, so the complex can be regarded as unique molecular magnet. It was found that the metal partial density of states determine the nature of HOMO and LUMO levels making the clusters promising catalysts. © 2014 Wiley Periodicals, Inc. 相似文献
3.
External electric field effect on electronic properties and charge transfer in CoI2/NiI2 spinterface
Iuliia Melchakova Evgenia A. Kovaleva Natalia S. Mikhaleva Felix N. Tomilin Sergey G. Ovchinnikov Alexander A. Kuzubov Paul Avramov 《International journal of quantum chemistry》2020,120(3):e26092
Electronic structure and spin-related properties of CoI2/NiI2 heterostructure were studied by means of density functional theory. It was shown that the electronic structure at the Fermi level can be characterized by a band gap. The effect of the external electric field on charge transfer and electronic properties of the CoI2/NiI2 interface was investigated, and it was found that band gap width depends on the strength of the applied electric field, switching its nature from semiconducting to a half-metallic one. An easy control of the electronic properties and promising spin-polarized nature of the CoI2/NiI2 spinterface allows the heterostructure to be used in spin-related applications. 相似文献
4.
Kristina D. Radosavljević Jelena D. Lović Dušan Ž. Mijin Slobodan D. Petrović Milka B. Jadranin Aleksandar R. Mladenović Milka L. Avramov Ivić 《Chemical Papers》2017,71(7):1217-1224
The electrodegradation of azithromycin was studied by its indirect oxidation using dimensionally stable Ti/RuO2 anode as catalyst in the electrolyte containing methanol, 0.05 M NaHCO3, sodium chloride and deionized water. The optimal conditions for galvanostatic electrodegradation for the azithromycin concentration of 0.472 mg cm?3 were found to be NaCl concentration of 7 mg cm?3 and the applied current of 300 mA. The differential pulse voltammetry using glassy carbon electrode was performed for the first time in the above-mentioned content of electrolyte for the nine concentration of azithromycin (0.075–0.675 mg cm?3) giving the limits of azithromycin detection and of quantification as: LOD 0.044 mg cm?3 and LOQ 0.145 mg cm?3. The calibration curve was constructed enabling the electrolyte analysis during its electrodegradation process. The electrolyte was analyzed by high-performance liquid chromatography and electrospray ionization time-of-flight mass spectrometry. The electrooxidation products were identified and after 180 min there was no azithromycin in the electrolyte while TOC analysis showed that 79% of azithromycin was mineralized. The proposed degradation scheme is presented. 相似文献
5.
6.
Electronic band structure and energetic stability of two types of 〈110〉 and 〈001〉 oriented silicon nanowires in β-Sn phase
with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that β-Sn nanowires
are metastable with zero band gap against to nanowires in diamond phase. The relative energy of the studied wires tends to
the energy of the bulk silicon crystal in β-Sn phase. 相似文献
7.
Nonlinear vibrations of cylindrical panels with complex base are analyzed. The Donnell-Mushtari-Vlasov equations with respect
to displacements are used to study vibrations of shallow shell with geometrical nonlinearity. R-function method is applied to satisfy the panel boundary conditions. The Rayleigh-Ritz method is used to obtain the linear
vibrations eigenmodes, which contain R-function. The nonlinear vibrations of panel are expanded by using these eigenmodes. The harmonic balance method and nonlinear
normal modes are used to study the free nonlinear vibrations. 相似文献
8.
The nonlinear parametric vibrations of cylindrical shell are described by the Donnell–Mushtari–Vlasov equations. The motions
are represented as a mode expansion. Discretization is performed using the Bubnov–Galerkin method. The describing-function
method is used to study traveling waves and nonlinear normal modes in systems with and without dissipation 相似文献
9.
L. Popov G. Mihailova I. Hristova P. Dimitrova R. Tzibranski V. Avramov I. Naidenov B. Stoenelova 《Journal of Radioanalytical and Nuclear Chemistry》2009,279(1):49-64
The method for the determination of 90Sr which employs sodium hydroxide for the separation of strontium from calcium was further improved introducing the use of
elevated temperatures. The results from 11-year study of background activity concentrations of 90Sr in different environmental objects in 100 km zone around Kozloduy Nuclear Power Plant (Bulgaria) are presented as an application
of the analytical method. The measured mean values are as follows: air precipitation − 0.0015±0.0009 Bq(m2.d), tap water − 0.0017±0.0012 Bq/L, soil − 1.90±1.26 Bq/kg, grass − 1.54±0.80 Bq/kg, milk − 0.023±0.012 Bq/L and for the Danube
river: water − 0.0046±0.0026 Bq/L, bottom sediments − 0.64±0.60 Bq/kg, algae − 1.99±1.56 Bq/kg. The calculated transfer coefficients
(soil-grass) are in the range of 0.33–0.84. Between 2 and 5 times reduction in actual background activities of 90Sr is observed compared to 1972–1974. 相似文献
10.
Electrochemical Oxidation of Donepezil and Its Voltammetric Determination at Gold Electrode 下载免费PDF全文
Aleksandar R. Mladenović Dušan Ž. Mijin Saša Ž. Drmanić Vlatka E. Vajs Vladislava M. Jovanović Slobodan D. Petrović Milka L. Avramov Ivić 《Electroanalysis》2014,26(5):893-897
The oxidative ability of donepezil, a frequently prescribed drug for the treatment of Alzheimer’s disease is reported for the first time at a gold electrode. It was oxidized by cyclic voltammetry and determined by square wave voltammetry in phosphate buffer electrolyte. Electrochemical degradation of donepezil was carried out by long term potential cycling. The identification and characterization of the major product, isolated by preparative high performance liquid chromatography, was performed by high resolution mass spectrometry and 1D and 2D nuclear magnetic resonance spectroscopy. Donepezil hydroxy derivative was identified as the major electrochemical oxidation product from donepezil. 相似文献