Journal of Inorganic and Organometallic Polymers and Materials最新文献

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Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal Cd(II)-Salen 型配位聚合物的双氰胺阴离子持久组装:合成视角、表征、晶体学显著性、DFT 概述和生物学评价
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-12 DOI: 10.1007/s10904-024-03251-9
Suman Hazra, Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Bouzid Gassoumi, Houcine Ghalla, Sourav Roy, Sudipta Dalai
{"title":"Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal","authors":"Suman Hazra,&nbsp;Dhrubajyoti Majumdar,&nbsp;Jessica Elizabeth Philip,&nbsp;Bouzid Gassoumi,&nbsp;Houcine Ghalla,&nbsp;Sourav Roy,&nbsp;Sudipta Dalai","doi":"10.1007/s10904-024-03251-9","DOIUrl":"10.1007/s10904-024-03251-9","url":null,"abstract":"<div><p>This research delves into a new water-insoluble 1-D coordination polymer (CP), [(dca)Cd(L<sup>2,2</sup>)Cd(dca)]<sub>n</sub>(<b>1</b>], with a Cd(II) based on a ligand (H<sub>2</sub>L<sup>2,2</sup>) and sodium dicyanamide (dca), Na<sup>+</sup>(N(CN)<sub>2</sub><sup>−</sup>, which was characterized by spectroscopy, XRD (SCXRD/PXRD), SEM–EDX, ICP-MS, and XPS, to ascertain the structural composition. SCXRD showed that the complex crystallized in the trigonal space group <i>R</i>3<i>c</i>. The Addison parameter (τ) ensures that one Cd(II) has a square-pyramidal geometry and that the other seven coordinated resides in the external O<sub>4</sub> pocket. The compound crystal packing explored weak C–H···π interactions. The Hirshfeld surface (HS) and 2D fingerprint data indicate the presence of significant supramolecular contacts H…N (23.6%) despite the presence of minor O…H (4.3%). Frontier molecular orbital (FMO)/Molecular electrostatic potential (MEP) explains the complex reactivity perspective. The bonding rapports were analysed using the quantum theory of atoms in molecules-noncovalent interactions (QTAIM-NCI), Electron localization function (ELF), and localized orbital locator (LOL) plots. The antimicrobial efficacy of the compounds was assessed against Gram + ve/− ve strains of <i>Escherichia coli</i>, <i>Bacillus subtilis</i>, and <i>Candida albicans</i>. The complex exhibited the most potent antibacterial effects over H<sub>2</sub>L<sup>2,2</sup>. The structure–activity relationship (SAR) correlates with the biological profile through the chelation/polarization theory of the complex spectrum. Cytotoxicity was evaluated using the Trypan blue exclusion method for Dalton’s lymphoma ascites (DLA) cells and the MTT assay for HepG2 cells. The assay also determined the viability of the human H9c2 cells. Most of the compounds exhibited minimal toxicity toward the H9c2 cell line. The experimental biological findings further confirmed the docking of <i>Staphylococcus aureus</i> and <i>EGFR tyrosine kinase</i>. Overall, these cytotoxic effects imply that higher concentrations of the test compound resulted in decreased cell viability, indicating cell death and a decrease in membrane integrity.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"661 - 679"},"PeriodicalIF":3.9,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Investigation of Strain Modulated Opto-Electronic Properties in Monolayer WX2 (X = Se and S): DFT and Beyond DFT Study 单层 WX2(X = Se 和 S)的应变调制光电特性研究:DFT 及 DFT 以外的研究
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-10 DOI: 10.1007/s10904-024-03310-1
Ahsan Javed, Muhammad Asif, Rafi Ullah
{"title":"Investigation of Strain Modulated Opto-Electronic Properties in Monolayer WX2 (X = Se and S): DFT and Beyond DFT Study","authors":"Ahsan Javed,&nbsp;Muhammad Asif,&nbsp;Rafi Ullah","doi":"10.1007/s10904-024-03310-1","DOIUrl":"10.1007/s10904-024-03310-1","url":null,"abstract":"<div><p>This study explores the potential applications of 2H-WX<sub>2</sub> (X = Se, S) monolayers, which belong to the transition metal dichalcogenides—a class of 2D materials. Utilizing first-principles calculations with PBE and SCAN functionals, the study highlights the superior performance of SCAN-based functionals. The SCAN functional, a meta-GGA (generalized gradient approximation), offers greater accuracy by incorporating constraints based on known physical properties. This leads to better optimization of monolayer structures and closer agreement with experimental lattice constants and band gap values compared to the more commonly used PBE functional. This distinction underscores the scientific impact of using SCAN for studying these materials. The implication of using the SCAN with rvv10 functional suggests either a slight presence or no significant presence of long-range van der Waals interactions in these TMDC monolayers. The hybrid functional (HSE06) closely replicates the experimental band gap, while the GW approximation (GoWo) validates the experimentally known valence band splitting in these monolayers. The Bethe-Salpeter equation is subsequently solved to precisely explore the optical properties of these monolayers. Upon the application of uniaxial tensile strain, the absorption peaks gradually shift towards lower energy regions. Additionally, these monolayers exhibit a transition from a direct to an indirect bandgap under critical strain, making them suitable candidates for optoelectronic devices, photodetection, sensing, and flexible electronics.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"651 - 660"},"PeriodicalIF":3.9,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141920903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Synergistic Effect of Polydopamine and Gallium Ion Doping on Photothermal and Antibacterial Properties of Hydroxyapatite 聚多巴胺和掺镓离子对羟基磷灰石光热和抗菌特性的协同效应
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-08 DOI: 10.1007/s10904-024-03318-7
Cuicui Wang, Haoran Kang, Yifan Liu, Ruixue Yin, Xin Yuan, Anqi Cai, Zhizun Yue, Chuanli Zhang, Chen Qian
{"title":"Synergistic Effect of Polydopamine and Gallium Ion Doping on Photothermal and Antibacterial Properties of Hydroxyapatite","authors":"Cuicui Wang,&nbsp;Haoran Kang,&nbsp;Yifan Liu,&nbsp;Ruixue Yin,&nbsp;Xin Yuan,&nbsp;Anqi Cai,&nbsp;Zhizun Yue,&nbsp;Chuanli Zhang,&nbsp;Chen Qian","doi":"10.1007/s10904-024-03318-7","DOIUrl":"10.1007/s10904-024-03318-7","url":null,"abstract":"<div><p>Hydroxyapatite (HA) is widely used in biomedical and tissue engineering due to its bioactivity and biocompatibility. Ion doping of HA can improve mechanical, chemical or biological properties, and compositing with other materials can empower the material additional properties such as photocatalytic, photothermal, et al. The incorporation of Ga<sup>3+</sup> can further increasse the bioactivity and antimicrobial activity of HA, and polydopamine (PDA) has excellent photothermal conversion ability as a photothermal material, which is widely used in anti-tumor and antimicrobial applications. In this study, GaHA (Ga-doped HA) with different doping amounts and different pH hydrothermal environments was prepared by hydrothermal method, and then GaHA@PDA composites were synthesized by coating GaHA with PDA to realize the synergistic antimicrobial effect of Ga<sup>3+</sup> and PDA. The findings demonstrated that the doping level of Ga<sup>3+</sup> and surface shape were influenced by the pH and Ga<sup>3+</sup> concentration of the gallium-containing solution. At a pH of 13, the doping amount of Ga<sup>3+</sup> in short rod nanoparticles gradually decreases with increasing pH during preparation. Meanwhile the mass fraction of HA is increased from 6.7 to 100%. 1GaHA@PDA has the best photothermal performance. Under the suitable conditions, the solution temperature reach 50 °C, and its photothermal conversion efficiency is high up to 41.2%. And it has good cycle stability. Subsequent in <i>vitro</i> antimicrobial and cellular experiments showed that the prepared GaHA@PDA composites had an antimicrobial rate of more than 99% and no significant cytotoxicity. It shows good biocompatibility and antimicrobial ability. It has promising application prospects in the fields of photothermal antimicrobial and biomedicine.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"625 - 640"},"PeriodicalIF":3.9,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Hydrostatic Stress Effects on the Mechanical, Electronic, Thermal, and Optical Characteristics of Cubic ThBeO3 探索静水压力对立方氧化铋的机械、电子、热和光学特性的影响
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-08 DOI: 10.1007/s10904-024-03319-6
M. Ijaz Khan, S. M. Junaid Zaidi, Sana Ullah Sahar, Syed Mansoor Ali, Mubeen Shahid, Khaled Fahmi Fawy
{"title":"Exploring the Hydrostatic Stress Effects on the Mechanical, Electronic, Thermal, and Optical Characteristics of Cubic ThBeO3","authors":"M. Ijaz Khan,&nbsp;S. M. Junaid Zaidi,&nbsp;Sana Ullah Sahar,&nbsp;Syed Mansoor Ali,&nbsp;Mubeen Shahid,&nbsp;Khaled Fahmi Fawy","doi":"10.1007/s10904-024-03319-6","DOIUrl":"10.1007/s10904-024-03319-6","url":null,"abstract":"<div><p>This study uses the ultrasoft pseudopotential (USP) and generalized gradient approximation (GGA) to investigate modulation in the various features in Thorium Beryllium Oxide ThBeO<sub>3</sub> under static stress in a comprehensive manner. Although there is a notable drop of 25% in lattice volume and a 9% fall in lattice parameters, the crystal lattice is still cubic. Furthermore, there is not a phase transition seen. In addition to influencing the electronic structure, stress also affects the attributes of the electronic structure that are affected by the optical load, including reflectivity, refractive index, absorption, energy loss function, and dielectric function. The presence of blue shift is confirmed by an increase in absorption peak values and a movement of these peaks toward higher energies, making this material a desirable option for optoelectronic applications. By calculating the various mechanical parameters, such as the bulk, shear, and Young moduli, it is further confirmed that the material is inflexible, stiff, mechanically stable, and exhibits strong resistance to shear deformation. Furthermore, the metallic bond nature, ductile behavior, and high-pressure endurance of the material have been disclosed by the application of Cauchy pressure, Pugh/Frantsevich ratios, and Poisson’s ratio. ThBeO<sub>3</sub> exhibits a transition in its electronic band structure (BS) from 2.761 eV to 4.682 eV. To analyze the electronic band structure, the total, and partial density of states (TDOS/PDOS) have been recorded. Since its absorption spectra fall inside the UV spectrum, it is the ideal material to use as a UV filter. Moreover, it would be a good choice for optoelectronic systems because of its conductivity, high refractive index, reflectivity, and absorption.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"641 - 650"},"PeriodicalIF":3.9,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Schiff-Base System of Glutaraldehyde Crosslinked Chitosan-Algae-Montmorillonite Clay K10 Biocomposite: Adsorption Mechanism and Optimized Removal for Methyl Violet 2B Dye 戊二醛交联壳聚糖-藻-蒙脱石粘土 K10 生物复合材料的希夫碱体系:甲基紫 2B 染料的吸附机理和优化去除率
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-08 DOI: 10.1007/s10904-024-03295-x
Muna Sarhan Sando, Ahlam M. Farhan, Ali H. Jawad
{"title":"Schiff-Base System of Glutaraldehyde Crosslinked Chitosan-Algae-Montmorillonite Clay K10 Biocomposite: Adsorption Mechanism and Optimized Removal for Methyl Violet 2B Dye","authors":"Muna Sarhan Sando,&nbsp;Ahlam M. Farhan,&nbsp;Ali H. Jawad","doi":"10.1007/s10904-024-03295-x","DOIUrl":"10.1007/s10904-024-03295-x","url":null,"abstract":"<div><p>Heren, chitosan (CH), algae (AL), and montmorillonite clay K10 (MK10) were used in the hydrothermal synthesis of a new Schiff-base system of glutaraldehyde-crosslinked chitosan-based biocomposite (CH-AL-MK10/GL) for the removal of a model cationic dye [MV (2B)] from aqueous environments. Various analytical methods were employed to evaluate the characteristics of the synthesized biocomposite (e.g., BET surface analysis method, elemental analysis, FTIR, SEM–EDX, XRD, and point of zero charge). The key adsorption parameters (CH-AL-MK10/GL dose, pH, and time) were optimized using the BBD model and the optimum adsorption (%) value of 86.4% was achieved at the following operating conditions: CH-AL-MK10/GL dose: 0.99 g/100 mL, pH: 8.3, time: 418 min and a quadratic model was generated for predicting the dye removal values based on the adsorption conditions. The adsorption equilibrium data revealed great compatibility with the pseudo-second order kinetic model and Langmuir and Freundlich isotherm models, achieving a maximum adsorption capacity of 98.3 mg/g at 25 °C. Hence, the adsorption of MV (2B) by CH-AL-MK10/GL was through chemisorption in an initially monolayered fashion which then proceeds to a multilayered model after the surface layer reaches a saturated state. The results of all the characterization methods as well as the adsorption equilibrium studies were utilized to determine the possible interactions between the CH-AL-MK10/GL surface and MV (2B) dye molecules and the electrostatic forces, hydrogen bonding, Yoshida hydrogen bonding and n- π stacking interactions were concluded to be responsible for the adsorption process.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"607 - 624"},"PeriodicalIF":3.9,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141928711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Fabrication of Highly Stable Polyurushiol-Decorated Silver Nanoparticles and Evaluation of Their Antibacterial and Anti-Microalgae Activities 制备高稳定性聚脲酚蜕变银纳米粒子并评估其抗菌和抗微藻活性
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-07 DOI: 10.1007/s10904-024-03313-y
Lu Zheng, Jide Zhu, Jipeng Chen, Yanlian Xu, Lilong Jiang
{"title":"Fabrication of Highly Stable Polyurushiol-Decorated Silver Nanoparticles and Evaluation of Their Antibacterial and Anti-Microalgae Activities","authors":"Lu Zheng,&nbsp;Jide Zhu,&nbsp;Jipeng Chen,&nbsp;Yanlian Xu,&nbsp;Lilong Jiang","doi":"10.1007/s10904-024-03313-y","DOIUrl":"10.1007/s10904-024-03313-y","url":null,"abstract":"<div><p>The performance of silver nanoparticles (AgNPs) as highly efficient antimicrobial agents is limited by their agglomeration and instability. Environmentally friendly silver-based nanomaterials have attracted considerable attention, owing to the superior dispersion and antibacterial activity of AgNPs. In this work, polyurushiol (PUL) was used to modify an AgNPs-based material and prepare PUL-decorated AgNPs (PUL-AgNPs). The stability and dispersion of the composites varied with the reaction conditions. The PUL-AgNPs material showed higher antibacterial activity than the AgNPs, with minimum inhibitory concentration (MIC) values against <i>E. coli</i> and <i>S. aureus</i> of 3.13 mg/L (<i>p</i> &lt; 0.01) and 6.25 mg/L (<i>p</i> &lt; 0.01), respectively. PUL-AgNPs also showed inhibitory potential against three microalgae, <i>P. tricornutum</i>, <i>I. zhanjiangensis</i>, and <i>N. closterium</i>. The 72-h LC50 values of PUL-AgNPs for the three algae were 1.95, 1.89, and 4.07 mg/L, respectively. This study shows the promising potential of PUL-AgNPs for antibacterial and anti-microalgae applications, especially for marine antifouling.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"570 - 582"},"PeriodicalIF":3.9,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Erythrosine B Loaded Sulfone Conjugated Pyrene-Based Covalent Organic Framework as a Photocatalytic Tool for Oxidative Thioamide Cyclization 作为氧化硫代酰胺环化光催化工具的赤藓红 B 负载砜共轭芘基共价有机框架
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-07 DOI: 10.1007/s10904-024-03314-x
Renu Devi, Satyam Singh, Kaushik Pal, Rajesh K. Yadav, Alok K. Singh, Atresh K. Singh, Navneet K. Gupta, Atul P. Singh
{"title":"Erythrosine B Loaded Sulfone Conjugated Pyrene-Based Covalent Organic Framework as a Photocatalytic Tool for Oxidative Thioamide Cyclization","authors":"Renu Devi,&nbsp;Satyam Singh,&nbsp;Kaushik Pal,&nbsp;Rajesh K. Yadav,&nbsp;Alok K. Singh,&nbsp;Atresh K. Singh,&nbsp;Navneet K. Gupta,&nbsp;Atul P. Singh","doi":"10.1007/s10904-024-03314-x","DOIUrl":"10.1007/s10904-024-03314-x","url":null,"abstract":"<div><p>Organic transformations play a vital role in enhancing the scope of pharmaceuticals through the design and development of small bioactive molecules. The facile synthesis of these molecules is more feasible in the presence of catalysts. Nowadays, photocatalysts are quickly replacing the earlier ones due to their eco-friendlier nature and by following the rules of green chemistry. Herein, we are proposing the design and development of a covalent organic framework <b>TBP-SE</b> through the loading of erythrosine B on sulfone-conjugated 2-D pyrene assembly (<b>TBP-S</b>). <b>TBP-SE</b> is a highly crystalline (65.9%) COF with good photostability and fast charge separation (band gap, 2.1 eV). In the photocatalytic study, the <b>TBP-SE</b> is observed as a promising heterogeneous catalyst for efficient cyclization of thioamide to 1,2,4-thiadiazole in high yield (96.5%) along with promising recyclability (5 times).</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"583 - 593"},"PeriodicalIF":3.9,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure 压力下 ABX3(A = K、Rb;B = Sr、Ba、Ca;X = Cl、Br、I)过磷酸盐的带隙性质转变和光学特性
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-07 DOI: 10.1007/s10904-024-03270-6
Mohib Ullah, Naqeeb Ullah, Ammar M. Tighezza, Beenish Bashir, Kiran Batool, G. Murtaza
{"title":"Bandgap Nature Transition and the Optical Properties of ABX3 (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) Perovskites under Pressure","authors":"Mohib Ullah,&nbsp;Naqeeb Ullah,&nbsp;Ammar M. Tighezza,&nbsp;Beenish Bashir,&nbsp;Kiran Batool,&nbsp;G. Murtaza","doi":"10.1007/s10904-024-03270-6","DOIUrl":"10.1007/s10904-024-03270-6","url":null,"abstract":"<div><p>The impact of induced pressure (0–20) GPa on the structural and optoelectronic properties of ABX<sub>3</sub> (A = K, Rb; B = Sr, Ba, Ca; X = Cl, Br, I) halide perovskites is investigated here using full-potential linearized augmented plane wave method within the density functional theory. The generalized gradient approximation is utilized to assess the exchange-correlation potential. Additionally, the optoelectronic characteristics of halide perovskite are studied using the modified Becke-Johnson for perovskite potential. There is a good agreement between the computed structural parameters and the existing data, including the bulk modulus, equilibrium lattice constant, total energy, and its pressure derivative. It has been determined from these computations that these materials have an indirect energy band gap (M − Γ) at 0 GPa. At pressures of 10 GPa, RbSrCl<sub>3</sub> and KBaCl<sub>3</sub>, and 20 GPa RbSrCl<sub>3</sub>, KBaCl<sub>3</sub>, KSrBr<sub>3</sub>, and RbSrBr<sub>3</sub> transform into direct band gaps due to the high pressure. For the energy range of 0–40 eV, the optical spectra are calculated, including the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. Except for RbSrCl<sub>3</sub>, the majority of the investigated attributes for these compounds under 0 and high pressure are reported for the first time. When the elastic characteristics of all cubic compounds are examined using the IRelast software, the results demonstrate the mechanical stability of these compounds. RbSrCl<sub>3</sub> and RbCaBr<sub>3</sub> show a more ductile nature at 0 GPa. While the Debye temperature values of all compounds increase with increasing pressure.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"552 - 569"},"PeriodicalIF":3.9,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Green Synthesis of Silver Oxide-Nickel Oxide Bimetallic Nanoparticles Using Peels of Citrus Sinensis and their Application 利用柑橘皮绿色合成氧化银-氧化镍双金属纳米粒子及其应用
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-07 DOI: 10.1007/s10904-024-03316-9
Dahir Sagir Idris, Arpita Roy, Abdul Malik, Azmat Ali Khan, Kuldeep Sharma, Amit Roy
{"title":"Green Synthesis of Silver Oxide-Nickel Oxide Bimetallic Nanoparticles Using Peels of Citrus Sinensis and their Application","authors":"Dahir Sagir Idris,&nbsp;Arpita Roy,&nbsp;Abdul Malik,&nbsp;Azmat Ali Khan,&nbsp;Kuldeep Sharma,&nbsp;Amit Roy","doi":"10.1007/s10904-024-03316-9","DOIUrl":"10.1007/s10904-024-03316-9","url":null,"abstract":"<div><p>Nanotechnology stands as a ground-breaking domain facilitating the modification of matter at the nanoscale, holding vast potential for advancements in medicine, energy, electronics, and materials science. This research focuses on the environmentally production of bimetallic nanoparticles (BMNPs) composed of silver oxide-nickel oxide (Ag<sub>2</sub>O-NiO) byutilizing discarded orange peels (<i>Citrus sinensis (L.) Osbeck</i>) as both reducing and stabilizing agents. Through a series of methodically conducted experiments, the synthesis of nanoparticles was successfully achieved, followed by a comprehensive characterization employing an array of analytical techniques including Ultra Violet visible spectroscopy, X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR), and field emission scanning electron microscopy (FESEM). The average size of the synthesized Ag<sub>2</sub>O-NiO BMNPs was determined to be 28.8 nm, with remarkable scavenging activity reaching 45% at a concentration of 1000 µg/ml. Additionally, the investigation unveiled the rapid degradation of three different azo dyes methyl red (60%), eosin yellow (65%), and phenol red (87%) respectively, within a timeframe of less than 10 min. Furthermore, the bacterial strain of <i>B. subtilis</i> exhibited the most substantial inhibition zone of 14 mm at a concentration of 200 µl/ml. The study emphasizes the reduction potential and sustainable synthesis pathway demonstrated herein, highlighting the significance of harnessing waste materials for nanoparticle production.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 1","pages":"594 - 606"},"PeriodicalIF":3.9,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141940879","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Influence of ZrC and ZrO2 Reinforcements on the Microstructure, Mechanical Properties, and Wear Resistance of AA8005 Aluminum Matrix Composites ZrC 和 ZrO2 增强材料对 AA8005 铝基复合材料微观结构、力学性能和耐磨性的影响
IF 3.9 3区 化学
Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-08-06 DOI: 10.1007/s10904-024-03243-9
K. Logesh, Ravindra Pratap Singh, Mandeep Kaur, Komal Sharma, Sathish Kannan, Manzoore Elahi Mohammad Soudagar, Ismail Hossain, Sami Al Obaid, Sulaiman Ali Alharbi
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