Russian Journal of Physical Chemistry B最新文献_第5页

Processes Leading to a Localized Decrease in Air Humidity Prior to the Earthquake 导致地震前局部空气湿度下降的过程

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-07-20 DOI: 10.1134/S1990793126700302

A. I. Nikitin, V. A. Nikitin, A. M. Velichko, T. F. Nikitina

{"title":"Processes Leading to a Localized Decrease in Air Humidity Prior to the Earthquake","authors":"A. I. Nikitin, V. A. Nikitin, A. M. Velichko, T. F. Nikitina","doi":"10.1134/S1990793126700302","DOIUrl":"10.1134/S1990793126700302","url":null,"abstract":"It was discovered that several days before an earthquake, air humidity in the place of its future manifestation decreases significantly. This occurs due to the appearance of a large number of condensation centers of water molecules—ions or other charged particles. A calculation was made of the rate of decrease in air humidity due to the release of radon from cracks. It is shown that for a quantitative explanation of the process of condensation of water vapor, the radon concentration must increase above the natural one by 2 × 103 times. Another scenario for reducing humidity is considered: due to the action of multi-charged clusters that form during electrical discharges in cracks in the earth’s crust. A cluster is an ensemble of ions with a charge of the same sign, located inside a shell of polarized water molecules. An analysis of the efficiency of a multiply charged cluster in collecting water molecules in moist air was carried out. It was shown that the primary role in this process is played by ions accelerated in the electric field of the decaying cluster. The effect of a cluster with a charge of Q = 1.6 × 10–9 C is equivalent to the decay of 9 × 107 radon nuclei.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"654 - 661"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sol–Gel Dip-Coated Cu2ZnSnS4 Thin Films as High-Performance Absorber Layers for Solar Cells: Experimental Investigations Combined with DFT Simulations 溶胶-凝胶浸涂Cu2ZnSnS4薄膜作为太阳能电池的高性能吸收层：结合DFT模拟的实验研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-07-20 DOI: 10.1134/S1990793126700260

Y. Mouffok, F. Belarbi, A. Tabeti, A. Djelloul, C. Abbes

{"title":"Sol–Gel Dip-Coated Cu2ZnSnS4 Thin Films as High-Performance Absorber Layers for Solar Cells: Experimental Investigations Combined with DFT Simulations","authors":"Y. Mouffok, F. Belarbi, A. Tabeti, A. Djelloul, C. Abbes","doi":"10.1134/S1990793126700260","DOIUrl":"10.1134/S1990793126700260","url":null,"abstract":"In this study, Cu2ZnSnS4 (CZTS) thin films with a kesterite-type structure were successfully deposited via a sol-gel dip-coating method using a chemically derived precursor solution. X-ray diffraction (XRD) analysis confirmed the formation of a single-phase kesterite structure with a dominant (112) orientation at 2θ = 28.57° and an average crystallite size of 17.78 nm. The experimentally determined lattice parameters (a = 5.42 Å, c = 10.75 Å, c/a = 1.98) are in close agreement with density functional theory (DFT) calculations using the full-potential linearized augmented plane wave (FP-LAPW) method, which yielded a = 5.36 Å, c = 10.74 Å, and c/a = 2.00. Optical characterization revealed a high absorption coefficient (~104 cm–1) and an optical band gap of 1.47 eV, indicating suitability for photovoltaic applications. Notably, the calculated band gap (1.48 eV) closely matches the experimental value, demonstrating strong quantitative agreement between theory and experiment. This combined experimental-theoretical approach highlights the potential of sol–gel dip-coated CZTS thin films as efficient absorber layers for low-cost, environmentally friendly solar cells.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"618 - 625"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the Structural, Elastic, Mechanical, and Electronic Properties of Orthorhombic Li4GeO4 under Pressure 压力下正交型Li4GeO4的结构、弹性、力学和电子性能研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-07-20 DOI: 10.1134/S1990793126700211

C. Che, Y. W. Zhang, R. T. Li

{"title":"Exploring the Structural, Elastic, Mechanical, and Electronic Properties of Orthorhombic Li4GeO4 under Pressure","authors":"C. Che, Y. W. Zhang, R. T. Li","doi":"10.1134/S1990793126700211","DOIUrl":"10.1134/S1990793126700211","url":null,"abstract":"The structural, elastic, mechanical, and electronic properties of orthorhombic Li4GeO4 under pressure is theoretically calculated using the first-principle calculations. The results indicated that both the lattice constant and cell volume decrease with the increase of pressure, which match well with available previous values. The pressure dependence of the two lattice parameters a and c are almost twice as high as the change of the other lattice parameters b. The obtained elastic constants reveal that orthorhombic Li4GeO4 is mechanically stable between 0 and 30 GPa. The bulk modulus, shear modulus, and Young’s modulus are evaluated by Voigt—Reuss—Hill approximations. All these elastic moduli exhibit a monotonic feature as a function of pressure. The Poisson’s ratio, and Pugh’s criterion indicate that the ductility of orthorhombic Li4GeO4 compound is more and more prominent with increasing applied pressure. Meanwhile, the analysis of the electronic structures reveals that the states near the valence band top are derived from O 2p, Ge 4p, and Li 2s orbitals, and the lowest conduction band is composed of Ge 4s and Li 2s orbitals. The increasing affinity of the band gap is also perceived with applied pressure, which notifies that the performance of the optoelectronic device can be tuned and developed under pressure. We expect that the findings predicted the physical properties of this compound will promote future experimental studies on Li4GeO4.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"572 - 581"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Alloying and Doping Effect on the Structural, Electronic, Optic and Photovoltaic Properties of GaP Semiconductor 合金化和掺杂对GaP半导体结构、电子、光学和光电性能的影响

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S1990793126700107

F. Saghi, B. Bouhadef, N. Beloufa, M. Ghezali, F. Khelfaoui, H. Achour, R. González-Hernández, A. Bouhemadou, K. Talbi, Y. Cherchab

{"title":"Alloying and Doping Effect on the Structural, Electronic, Optic and Photovoltaic Properties of GaP Semiconductor","authors":"F. Saghi, B. Bouhadef, N. Beloufa, M. Ghezali, F. Khelfaoui, H. Achour, R. González-Hernández, A. Bouhemadou, K. Talbi, Y. Cherchab","doi":"10.1134/S1990793126700107","DOIUrl":"10.1134/S1990793126700107","url":null,"abstract":"This study presents a comprehensive investigation into the effects of alloying and doping on the structural, electronic, optical, and photovoltaic properties of Gallium Phosphide (GaP) by incorporating Yttrium. Employing ab-initio methods within the framework of density functional theory and the modified Becke–Johnson potential, we examine the YxGa1–xP alloys over (0 ≤ x ≤ 1) and a doped configuration at 3.125% Y concentration. Structural analysis reveals a phase transition from a Zinc blende-like structure to a NaCl-like structure beyond 32.6% Y concentration. Electronic band structure calculations indicate a transformation from indirect to direct bandgap behavior at low Y concentrations, with a direct gap of 1.56 eV obtained at 3.125% doping. Alloys with x ≥ 0.5 display metallic characteristics. Optical analyses highlight significant enhancements in dielectric response, absorption coefficient, which is reasonably exceeding for all cases, and refractive index indicates a value below 30% in regard to an energy value of 5 to 8 eV. Photovoltaic efficiency is evaluated through the application of the spectroscopic limited maximum efficiency method, demonstrates a significant rise, going from 5.93% for pure GaP to 19.51% for the doped system. These results imply that Y-doped GaP and YxGa1–xP alloys are interesting options for high-efficiency optoelectronic and solar cell applications, especially as tandem solar cells Y0.25Ga0.75P/Si and Y0.25Ga0.75P/GaAs.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 5","pages":"478 - 499"},"PeriodicalIF":1.4,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148104219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Physical, Electronic and Structural Properties of Graphitic Germanium Carbide (Anode Electrode) for Monovalent and Multivalent-Ions Batteries: First-Principles Dynamic Investigation 石墨碳化锗（一价和多价离子电池负极）的物理、电子和结构特性：第一性原理动力学研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S1990793126700120

F. Mollaamin, M. Monajjemi

{"title":"Physical, Electronic and Structural Properties of Graphitic Germanium Carbide (Anode Electrode) for Monovalent and Multivalent-Ions Batteries: First-Principles Dynamic Investigation","authors":"F. Mollaamin, M. Monajjemi","doi":"10.1134/S1990793126700120","DOIUrl":"10.1134/S1990793126700120","url":null,"abstract":"Germanium carbide (GeC) high theoretical capacity renders it as a promising anode material with for lithium (Li), sodium (Na), beryllium (Be) and magnesium (Mg)-ion batteries due to forming Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC) nanoclusters. A vast study on energy-saving by Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC) complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of states (TDOS), electron localization function (ELF) for hybrid clusters of Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC). A small portion of Li, Na, Be or Mg entered the Ge–C layer to replace the alkali and alkaline earth metals sites could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Higher Ge/C content can increase battery capacity through Li2(GeC), Na2(GeC), Be2(GeC) and Mg2(GeC) nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Besides, GeC anode material may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts. Therefore, GeC anode could be applied in multivalent-ion batteries using Be2+ as the carrier ion because its properties can compete with or surpass monovalent ions. Here, we report that the maximum capacity, stability energy and ion diffusivities of the alloying electrode materials can be understood using atomic-scale structural properties, such as the host–host and host–ion coordination numbers, as valuable indicators.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 5","pages":"510 - 519"},"PeriodicalIF":1.4,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148104226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spin Chemistry as a Means to Kill Cancer by Magnetic Fields 自旋化学是利用磁场杀死癌症的一种手段

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S1990793126700132

A. L. Buchachenko

{"title":"Spin Chemistry as a Means to Kill Cancer by Magnetic Fields","authors":"A. L. Buchachenko","doi":"10.1134/S1990793126700132","DOIUrl":"10.1134/S1990793126700132","url":null,"abstract":"Numerous studies undoubtedly convince that magnetic fields inhibit cancer cell growth or just kill them, but almost have no effect on the healthy cells. The subject of the review is to elucidate this enigmatic phenomenon and suggest its mechanism. Spin selective radical pair reactions, which induce magnetic effects in cancer biochemistry and result to the death of cancer cells, are suggested and analyzed. Permanent magnetic fields and electromagnetic fields are assumed to switch on spin selective mechanism of p53 phosphorylation, stimulating anti-cancer function of this protein. The idea to use ferromagnetic nanoparticles to induce local magnetic fields in tumors and stimulate the death of cancer cells is suggested. Magnetic fields induced by magnetic nuclei of isotopic ions 25Mg2+, 43Ca2+, and 67Zn2+ strongly, by 2–3 times, inhibit catalytic activity of DNA polymerases; these ions, delivered into the cancer cells by specially designed nano-containers, induce their extremely high mortality. Magnetic effects on cancer biochemistry may be considered as the new anti-cancer platform in practical medicine, similarly to trans-cranial magnetic technology in modern medicine to prevent cognitive deceases and mental disorders.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 5","pages":"520 - 526"},"PeriodicalIF":1.4,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148104238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Glucose Oxidation Properties of Non-Enzymatic Glucose Sensor using Nano-NiO 纳米nio非酶促葡萄糖传感器的葡萄糖氧化性能

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S1990793126700168

Y.-J. Im, P. Kim, M.-H. Kim, C.-I. So, K.-H. Ri, T.-S. Han

引用次数: 0

First-Principles Investigations of Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2Br9 under Pressure 压力下卤化物钙钛矿Cs3Bi2Br9结构、电子和光学性质的第一性原理研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S1990793126700090

J. J. Fu, X. L. Zou

{"title":"First-Principles Investigations of Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2Br9 under Pressure","authors":"J. J. Fu, X. L. Zou","doi":"10.1134/S1990793126700090","DOIUrl":"10.1134/S1990793126700090","url":null,"abstract":"The structural, electronic, and optical properties of halide perovskite Cs3Bi2Br9 have been investigated via density functional theory. Using a generalized gradient approximation by Perdew, Bruke, and Ernzerhof exchange-correlation function, the calculated lattice parameters and electronic properties at ambient pressure are in good agreement with the other calculations and experimental data. The calculated pressure dependence of lattice parameters a (b) and c were studied, and both of them decrease with increasing pressure in the pressure ranging from 0 to 20 GPa. These calculated results indicate that the linear compressibility along c axis is significantly higher than a and b axes, which shows that the intermolecular bonding along the c axis is softer and hence easily compressible than other crystallographic axes. The electronic structure shows the top of the valence band and bottom of the conduction band minima are, unusually, dominated by Bi s and p states, respectively. According to our calculation, the band gap decreases with increasing pressure. Moreover, optical constants including dielectric constant, absorption coefficient, reflectivity, refractive index and the extinction coefficient of Cs3Bi2Br9 are analyzed.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 5","pages":"468 - 477"},"PeriodicalIF":1.4,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148104218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The FT-IR Spectroscopic and Theoretical Studies of the Bentazon Molecule: A DFT Approach 苯达松分子的红外光谱和理论研究：一种DFT方法

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S1990793126700089

E. M. Ahmed, M. A. Mottaleb, R. M. Mahfouz

{"title":"The FT-IR Spectroscopic and Theoretical Studies of the Bentazon Molecule: A DFT Approach","authors":"E. M. Ahmed, M. A. Mottaleb, R. M. Mahfouz","doi":"10.1134/S1990793126700089","DOIUrl":"10.1134/S1990793126700089","url":null,"abstract":"Bentazon is a cyclosulfonamide herbicide widely used in agriculture, with increasing reports of its persistence and leaching into groundwater. Despite its environmental relevance, a comprehensive quantum chemical analysis of bentazon at an advanced DFT level remains unexplored. In this study, we apply the CAM-B3LYP/6-311++G(d, p) level of theory to investigate the optimized geometry, vibrational spectra, and electronic structure of bentazon. The calculated vibrational frequencies are scaled and compared with experimental FT-IR data; they are assigned by potential energy distribution (PED) analysis. Reactivity descriptors based on frontier molecular orbitals (HOMO–LUMO gap of 7.686 eV) reveal the molecule’s chemical stability and low polarizability, consistent with its environmental persistence. Importantly, electrostatic potential (ESP) surface analysis identifies distinct electrophilic and nucleophilic sites, offering new insights into its interaction potential with. This study represents the first comprehensive application of conceptual DFT, including natural bond orbital (NBO), atoms-in-molecules (AIM), reduced density gradient (RDG), electron localization function (ELF) analysis, and mulliken charge distribution of bentazon. These findings provide a predictive framework for understanding bentazon’s environmental behavior, reactivity, and potential for molecular recognition, offering valuable information for its regulation, detection, and remediation. This study provides a detailed quantum-level understanding of bentazon, which can contribute to modeling its environmental fate and designing safer agrochemical alternatives.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 5","pages":"451 - 467"},"PeriodicalIF":1.4,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148104222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analytical Description of Dew-Bubble Curves of a Binary Mixture near the Critical Temperature Extremum within the Scaling Theory 临界温度极值附近二元混合物露珠-气泡曲线的标度理论解析描述

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-06-02 DOI: 10.1134/S199079312670017X

V. D. Kulikov

引用次数: 0