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A study Electronic structure of InSb: Experiment and Theory InSb 电子结构研究:实验与理论
Pub Date : 2024-02-15 DOI: 10.15330/pcss.25.1.73-78
Sameen F. Mohammed, Mahmood A. Mohammed
The current study show the results related to investigating the Compton scattering(Cs) of Indium Antimonite (InSb). 241Am with 59.54 keV Gamm-radiations source Compton  spectrometer is employed for the purpose of experimental measurement. The technique of linear combination of atomic orbitals (LCAO) is utilized within the framework of density functional theory (DFT),is used to assess the theoretical values of distributing the electron momentum density. A comparison was then made between the research findings and empirical data. Additionally, calculations employing the ionic model (IO) based on the 5p state of In and the 5p state of Sb atoms reveal that 0. 5 electrons of the state of 5pIn may have been transferred to the 5p state of Sb atoms in order to estimate the charge transfer in indium antimonite (InSb).
本研究展示了铟锑矿(InSb)康普顿散射(Cs)的相关研究结果。实验测量采用了 241Am 和 59.54 keV 伽马射线源康普顿光谱仪。在密度泛函理论(DFT)框架内,利用原子轨道线性组合(LCAO)技术来评估电子动量密度分布的理论值。然后将研究结果与经验数据进行比较。此外,根据铟原子的 5p 态和锑原子的 5p 态,利用离子模型(IO)进行计算,发现铟原子 5p 态的 0.5 个电子可能转移到了锑原子的 5p 态,从而估算出锑化铟(InSb)中的电荷转移情况。
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引用次数: 0
Study of Structural and Optical Behaviour of Silver -Copper Bimetallic Nanoparticles 银铜双金属纳米粒子的结构和光学行为研究
Pub Date : 2024-02-15 DOI: 10.15330/pcss.25.1.79-84
R. S. M. Ponrani, D. E. Nancy, S. G. Rejith, S. Durai
Silver-based nanomaterials have proven interesting and promising material for numerous applications such as biosensor, antimicrobial, anticancer agent, catalyst, food and water treatment, energy storage devices etc.In this study, nanoparticles of Silver and Copper were prepared by chemical reduction method, using hydrazine hydrate and Sodium borohydride as reducing agent. Fine powder of Ag-Cu nanoparticles (NPs)was obtained. The structural analysis of the sample wasdone using Powder XRD, SEM and TEM images and particle size analysis by DLS.The chemical purity and the elemental compositions of synthesized NPs were studied using SEM-EDX. Optical properties of the Ag-Cu NPs were analyzed using UV-DRS spectrum and FTIR spectrum. PXRD reveals that the NPs are highly crystalline in nature.The average crystallite size is30 nm. SEM and TEM images confirm the spherical morphology and the particle size is in nm. The DLS-particle size analyzer shows the size distribution of most of the NPs ranging from 9 nm to 100 nm. The EDX analysis reveals the percentage of elemental composition as 14.71, 9.06 and 76.23 for silver, copper and oxygen respectively. UV-DRS spectrum shows the absorption maximum occur at 371 nm. Due to the synergistic effect of silver and copper, there is blue shift in the absorption maximum. The IR spectrum discloses the metal oxide bond in the synthesized NPs.
银基纳米材料在生物传感器、抗菌剂、抗癌剂、催化剂、食品和水处理、储能装置等众多应用领域都被证明是有趣且有前途的材料。在本研究中,使用水合肼和硼氢化钠作为还原剂,通过化学还原法制备了银和铜的纳米颗粒。该研究以水合肼和硼氢化钠为还原剂,采用化学还原法制备了银铜纳米粒子,并获得了银铜纳米粒子(NPs)的细粉末。利用粉末 XRD、SEM 和 TEM 图像对样品进行了结构分析,并利用 DLS 对粒度进行了分析。利用 UV-DRS 光谱和傅立叶变换红外光谱分析了银铜 NPs 的光学性质。PXRD 显示,NPs 具有高结晶性,平均结晶尺寸为 30 nm。扫描电子显微镜(SEM)和透射电子显微镜(TEM)图像证实了其球形形态,粒径为 nm。DLS 粒度分析仪显示,大多数 NPs 的粒度分布在 9 nm 到 100 nm 之间。EDX 分析显示,银、铜和氧的元素组成百分比分别为 14.71、9.06 和 76.23。UV-DRS 光谱显示,吸收最大值出现在 371 纳米处。由于银和铜的协同作用,吸收最大值发生了蓝移。红外光谱显示合成的 NPs 中存在金属氧化物键。
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引用次数: 0
Study of Structural and Optical Behaviour of Silver -Copper Bimetallic Nanoparticles 银铜双金属纳米粒子的结构和光学行为研究
Pub Date : 2024-02-15 DOI: 10.15330/pcss.25.1.79-84
R. S. M. Ponrani, D. E. Nancy, S. G. Rejith, S. Durai
Silver-based nanomaterials have proven interesting and promising material for numerous applications such as biosensor, antimicrobial, anticancer agent, catalyst, food and water treatment, energy storage devices etc.In this study, nanoparticles of Silver and Copper were prepared by chemical reduction method, using hydrazine hydrate and Sodium borohydride as reducing agent. Fine powder of Ag-Cu nanoparticles (NPs)was obtained. The structural analysis of the sample wasdone using Powder XRD, SEM and TEM images and particle size analysis by DLS.The chemical purity and the elemental compositions of synthesized NPs were studied using SEM-EDX. Optical properties of the Ag-Cu NPs were analyzed using UV-DRS spectrum and FTIR spectrum. PXRD reveals that the NPs are highly crystalline in nature.The average crystallite size is30 nm. SEM and TEM images confirm the spherical morphology and the particle size is in nm. The DLS-particle size analyzer shows the size distribution of most of the NPs ranging from 9 nm to 100 nm. The EDX analysis reveals the percentage of elemental composition as 14.71, 9.06 and 76.23 for silver, copper and oxygen respectively. UV-DRS spectrum shows the absorption maximum occur at 371 nm. Due to the synergistic effect of silver and copper, there is blue shift in the absorption maximum. The IR spectrum discloses the metal oxide bond in the synthesized NPs.
银基纳米材料在生物传感器、抗菌剂、抗癌剂、催化剂、食品和水处理、储能装置等众多应用领域都被证明是有趣且有前途的材料。在本研究中,使用水合肼和硼氢化钠作为还原剂,通过化学还原法制备了银和铜的纳米颗粒。该研究以水合肼和硼氢化钠为还原剂,采用化学还原法制备了银铜纳米粒子,并获得了银铜纳米粒子(NPs)的细粉末。利用粉末 XRD、SEM 和 TEM 图像对样品进行了结构分析,并利用 DLS 对粒度进行了分析。利用 UV-DRS 光谱和傅立叶变换红外光谱分析了银铜 NPs 的光学性质。PXRD 显示,NPs 具有高结晶性,平均结晶尺寸为 30 nm。扫描电子显微镜(SEM)和透射电子显微镜(TEM)图像证实了其球形形态,粒径为 nm。DLS 粒度分析仪显示,大多数 NPs 的粒度分布在 9 nm 到 100 nm 之间。EDX 分析显示,银、铜和氧的元素组成百分比分别为 14.71、9.06 和 76.23。UV-DRS 光谱显示,吸收最大值出现在 371 纳米处。由于银和铜的协同作用,吸收最大值发生了蓝移。红外光谱显示合成的 NPs 中存在金属氧化物键。
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引用次数: 0
Electronic and magnetic properties of ZnSeS solid solution modified by Mn impurity, Zn vacancy and pressure 受 Mn 杂质、Zn 空位和压力影响的 ZnSeS 固溶体的电子和磁性能
Pub Date : 2024-02-15 DOI: 10.15330/pcss.25.1.65-72
S. Syrotyuk, A.Y. Nakonechnyi, Y. Klysko, H.I. Vlakh-Vyhrynovska, Z.E. Veres
The spin-polarized electronic energy spectra of the ZnSeS solid solution were obtained based on calculations for the supercell, which contains 64 atoms. At the first stage, the properties of the material based on the Mn:ZnSeS supercell, in which Mn replaces the Zn atom, were calculated. The calculation results reveal that the material is a semiconductor for both spin orientations. The second stage is based on the simultaneous presence of a Mn impurity and a cation vacancy. Comparing the results of the first two stages allows us to reveal significant changes in the electronic energy structure caused by the cation vacancy. The material with a vacancy exhibits metallic properties for both spin orientations. The third stage is implemented for the supercell without a vacancy, but under the action of hydrostatic pressure. The material exhibits semiconducting properties for both values of the spin moment. At the fourth stage, the Mn:ZnSeS supercell with a vacancy and under pressure is considered. In the presence of pressure and a VZn vacancy, the ZnMnSeS material exhibits metallic properties for both spin orientations. A material with a vacancy and under pressure can be characterized as a magnetic metal.
根据对包含 64 个原子的超级囚室的计算,获得了 ZnSeS 固溶体的自旋偏振电子能谱。在第一阶段,计算了基于 Mn:ZnSeS 超级电池(其中 Mn 取代了 Zn 原子)的材料特性。计算结果显示,该材料在两种自旋方向上都是半导体。第二阶段是基于锰杂质和阳离子空位的同时存在。对比前两个阶段的结果,我们可以发现阳离子空位导致电子能量结构发生了显著变化。存在空位的材料在两个自旋方向上都表现出金属特性。第三阶段针对的是没有空位但在静水压力作用下的超级电池。该材料在两个自旋矩值下都表现出半导体特性。在第四阶段,考虑的是有空位且受压的 Mn:ZnSeS 超电池。在存在压力和 VZn 空位的情况下,ZnMnSeS 材料在两种自旋方向上都表现出金属特性。具有空位且处于压力下的材料可被定性为磁性金属。
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引用次数: 0
Electronic and magnetic properties of ZnSeS solid solution modified by Mn impurity, Zn vacancy and pressure 受 Mn 杂质、Zn 空位和压力影响的 ZnSeS 固溶体的电子和磁性能
Pub Date : 2024-02-15 DOI: 10.15330/pcss.25.1.65-72
S. Syrotyuk, A.Y. Nakonechnyi, Y. Klysko, H.I. Vlakh-Vyhrynovska, Z.E. Veres
The spin-polarized electronic energy spectra of the ZnSeS solid solution were obtained based on calculations for the supercell, which contains 64 atoms. At the first stage, the properties of the material based on the Mn:ZnSeS supercell, in which Mn replaces the Zn atom, were calculated. The calculation results reveal that the material is a semiconductor for both spin orientations. The second stage is based on the simultaneous presence of a Mn impurity and a cation vacancy. Comparing the results of the first two stages allows us to reveal significant changes in the electronic energy structure caused by the cation vacancy. The material with a vacancy exhibits metallic properties for both spin orientations. The third stage is implemented for the supercell without a vacancy, but under the action of hydrostatic pressure. The material exhibits semiconducting properties for both values of the spin moment. At the fourth stage, the Mn:ZnSeS supercell with a vacancy and under pressure is considered. In the presence of pressure and a VZn vacancy, the ZnMnSeS material exhibits metallic properties for both spin orientations. A material with a vacancy and under pressure can be characterized as a magnetic metal.
根据对包含 64 个原子的超级囚室的计算,获得了 ZnSeS 固溶体的自旋偏振电子能谱。在第一阶段,计算了基于 Mn:ZnSeS 超级电池(其中 Mn 取代了 Zn 原子)的材料特性。计算结果显示,该材料在两种自旋方向上都是半导体。第二阶段是基于锰杂质和阳离子空位的同时存在。对比前两个阶段的结果,我们可以发现阳离子空位导致电子能量结构发生了显著变化。存在空位的材料在两个自旋方向上都表现出金属特性。第三阶段针对的是没有空位但在静水压力作用下的超级电池。该材料在两个自旋矩值下都表现出半导体特性。在第四阶段,考虑的是有空位且受压的 Mn:ZnSeS 超电池。在存在压力和 VZn 空位的情况下,ZnMnSeS 材料在两种自旋方向上都表现出金属特性。具有空位且处于压力下的材料可被定性为磁性金属。
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引用次数: 0
Investigation of the effect of carbonization temperature of plant biomass on the electrochemical properties of carbon material 研究植物生物质碳化温度对碳材料电化学性能的影响
Pub Date : 2024-02-12 DOI: 10.15330/pcss.25.1.57-64
N. Ivanichok, O. Ivanichok, I. Budzulyak, P. Kolkovskyi, B. Rachiy, O.A. Vyshnevskyi, D. Borchuk, I.I. Ivaniv, A.M. Soltys
Porous carbon materials (PСM) with different pore distributions in size and size of the specific surface area up to 250 m2/g were obtained by changing the carbonization temperature of plant biomass, namely walnut shells. The electrodes of electrochemical supercapacitors are formed based on the obtained carbon materials. The electrochemical behavior of PCM in 33% aqueous KOH solution has been studied by cyclic voltammetry and galvanostatic discharge-discharge methods and the value of their specific capacitance. The physicochemical processes occurring at the carbon electrode/electrolyte interface have been investigated by the method of impedance spectroscopy.
通过改变植物生物质(即核桃壳)的碳化温度,获得了具有不同孔径分布和比表面积的多孔碳材料(PСM),其最大比表面积为 250 m2/g。电化学超级电容器的电极就是基于所获得的碳材料形成的。通过循环伏安法和电静态放电-放电法研究了 PCM 在 33% 的 KOH 水溶液中的电化学行为及其比电容值。通过阻抗光谱法研究了碳电极/电解质界面上发生的物理化学过程。
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引用次数: 0
Investigation of the effect of carbonization temperature of plant biomass on the electrochemical properties of carbon material 研究植物生物质碳化温度对碳材料电化学性能的影响
Pub Date : 2024-02-12 DOI: 10.15330/pcss.25.1.57-64
N. Ivanichok, O. Ivanichok, I. Budzulyak, P. Kolkovskyi, B. Rachiy, O.A. Vyshnevskyi, D. Borchuk, I.I. Ivaniv, A.M. Soltys
Porous carbon materials (PСM) with different pore distributions in size and size of the specific surface area up to 250 m2/g were obtained by changing the carbonization temperature of plant biomass, namely walnut shells. The electrodes of electrochemical supercapacitors are formed based on the obtained carbon materials. The electrochemical behavior of PCM in 33% aqueous KOH solution has been studied by cyclic voltammetry and galvanostatic discharge-discharge methods and the value of their specific capacitance. The physicochemical processes occurring at the carbon electrode/electrolyte interface have been investigated by the method of impedance spectroscopy.
通过改变植物生物质(即核桃壳)的碳化温度,获得了具有不同孔径分布和比表面积的多孔碳材料(PСM),其最大比表面积为 250 m2/g。电化学超级电容器的电极就是基于所获得的碳材料形成的。通过循环伏安法和电静态放电-放电法研究了 PCM 在 33% 的 KOH 水溶液中的电化学行为及其比电容值。通过阻抗光谱法研究了碳电极/电解质界面上发生的物理化学过程。
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引用次数: 0
Механічні властивості аморфних металевих сплавів системи Al87(Ni,Fe)8(REM)5 після короткочасного відпалу 短期退火后 Al87(Ni,Fe)8(REM)5 系非晶态金属合金的机械特性
Pub Date : 2024-02-12 DOI: 10.15330/pcss.25.1.178-184
K. Khrushchyk, A. Barylski, K. Aniolek, M. Karolus, L. Boichyshyn
The phase transition temperatures for amorphous metals based on aluminum Al87(Ni,Fe)8(REM)5 system were determined by differential scanning calorimetry (DSC).  The mechanisms of formation and growth of nanocrystals in an amorphous matrix were predicted using kinetic models (Matusita model). It was found that after annealing at the temperature of stable nanocrystalline growth, an X-ray amorphous structure with a volume fraction of disordered nanocrystalline phases of solid state of Al(X), GdFe2, AlFe2Ni, GdFe2 for the amorphous metal alloy (AMA) Al87Y4Gd1Ni4Fe4 alloy and microcrystalline phases of solid state of Al(X), GdFe2 AlFe2Ni for the Al87Gd5Ni4Fe4 alloy are formed, which significantly affects the mechanical properties of the Al87(Ni,Fe)8(REM)5 system. The effect of annealing on the mechanical properties of amorphous aluminum-based alloys was investigated using Oliver-Pharr and Young's modulus methods it was found that thermal modification of AMAs: Al87Gd5Ni4Fe4 as a result of heat treatment of AMAs from 5 to 15 min., the microhardness increases from 0.20 GPa to 2.75 GPa, and when heat treated for 60 min at a temperatures of T3 = 645±5 K, 647±5 K, it decreases to 0.35 GPa and 0.45 GPa, respectively.
通过差示扫描量热法(DSC)测定了基于铝 Al87(Ni,Fe)8(REM)5体系的非晶态金属的相变温度。 利用动力学模型(Matusita 模型)预测了纳米晶体在非晶基体中的形成和生长机制。研究发现,在纳米晶体稳定生长的温度下退火后,X 射线无定形结构中的无序纳米晶体相的体积分数为 Al(X)、GdFe2、AlFe2Ni、在非晶态金属合金 (AMA) Al87Y4Gd1Ni4Fe4 合金中形成 GdFe2,在 Al87Gd5Ni4Fe4 合金中形成 Al(X)、GdFe2 AlFe2Ni 固态微晶相,这极大地影响了 Al87(Ni,Fe)8(REM)5 体系的力学性能。使用奥利弗-帕尔法和杨氏模量法研究了退火对非晶铝基合金机械性能的影响:Al87Gd5Ni4Fe4 热处理 5 至 15 分钟后,显微硬度从 0.20 GPa 增至 2.75 GPa,而在 T3 = 645±5 K、647±5 K 温度下热处理 60 分钟后,显微硬度分别降至 0.35 GPa 和 0.45 GPa。
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引用次数: 0
The effect of thermal modification of turbostratic carbon on its fractal structure 热改性透平碳对其分形结构的影响
Pub Date : 2024-02-09 DOI: 10.15330/pcss.25.1.51-56
V. Mandzyuk, R. Lisovskiy, Yu.O. Kulyk, B. Rachiy, R.V. Solomovskyi
Fractal structure of porous carbon materials (PCMs) obtained by thermal modification under different regimes was investigated using the method of low-temperature porometry. It was established that at modification temperatures of 300 and 600°C, materials with a developed microporous structure are formed, the surface fractal dimension of which is 2.6. At modification temperatures of 400 and 500°C, the value of the fractal dimension of the surface decreases to a value of 2.22, which indicates the formation of an almost smooth surface due to the intensive removal of carbon atoms from the near-surface layers of the material particles, a decrease in the number of micropores with their transition into mesopores, unification of small carbon clusters into larger ones and the formation of microparticles of non-porous carbon material.
利用低温测孔法研究了在不同条件下通过热改性获得的多孔碳材料(PCMs)的分形结构。结果表明,在改性温度为 300 和 600°C 时,形成的材料具有发达的微孔结构,其表面分形维数为 2.6。在改性温度为 400 和 500°C 时,表面分形维度值降至 2.22,这表明由于材料颗粒近表面层碳原子的大量清除,形成了几乎光滑的表面,微孔数量减少并过渡到中孔,小碳团聚成大碳团聚,形成了无孔碳材料微粒。
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引用次数: 0
Research of CdS/L-cystein colloid solutions using the method of mathematical planning 利用数学规划方法研究 CdS/L-cystein 胶体溶液
Pub Date : 2024-02-09 DOI: 10.15330/pcss.25.1.45-50
O. Krupko
In the work, the additive effect of the content of crystal-forming ions Сd2+ and S2- and the stabilizer L-Cys using the method of mathematical planning of the experiment on the process of formation of CdS/L-Cys nanoparticles in potentially oxidizing conditions (without deaeration of precursor solutions) and the optical properties of colloidal solutions were investigated. obtained under conditions of pH = 7 and temperature of 220C. By statistical processing of the results, equations were obtained and diagrams of concentration dependences of the wavelength of the optical absorption edge of colloidal solutions of CdS semiconductor nanoparticles in the Сd2+ – L-Cys – S2- system were constructed.  
在这项研究中,使用数学规划实验的方法,研究了在潜在氧化条件(前体溶液不脱气)下,晶体形成离子Сd2+和S2-以及稳定剂L-Cys含量对CdS/L-Cys纳米粒子形成过程的叠加效应,以及胶体溶液的光学特性。通过对结果进行统计处理,得出了Сd2+ - L-Cys - S2-体系中 CdS 半导体纳米粒子胶体溶液光吸收边缘波长的浓度相关方程并绘制了图表。
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引用次数: 0
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Physics and Chemistry of Solid State
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