Sila[1]ferrocenophane bearing a 9-silafluorenylidene moiety (1) as a bridging unit was synthesized and isolated as a stable crystalline compound. Sila[1]ferrocenophane 1, which was newly obtained in this study, was characterized by spectroscopic analyses, a single-crystal X-ray diffraction (SC-XRD) analysis, and electrochemical measurements. Due to the characteristic 9-silafluorenyl moiety, 1 exhibited large electron affinity and a slightly higher oxidation potential relative to that of ferrocene. In addition, 1 was found to undergo ring-opening polymerization (ROP) triggered by thermolysis at a lower temperature relative to that of Ph2Sifc (1′, fc = 1,1′-ferrocenylidene). It also underwent ROP through reduction by KC8 to give the corresponding polymeric compound. The DFT calculations suggested that one-electron reduction of 1 would promote ring-opening polymerization, as shown in the experimental results.
{"title":"[1]Ferrocenophane Bridged by a 9-Silafluorenylidene Moiety","authors":"Shinnosuke Usuba, Koh Sugamata, Shogo Morisako, Takahiro Sasamori","doi":"10.3390/inorganics12030066","DOIUrl":"https://doi.org/10.3390/inorganics12030066","url":null,"abstract":"Sila[1]ferrocenophane bearing a 9-silafluorenylidene moiety (1) as a bridging unit was synthesized and isolated as a stable crystalline compound. Sila[1]ferrocenophane 1, which was newly obtained in this study, was characterized by spectroscopic analyses, a single-crystal X-ray diffraction (SC-XRD) analysis, and electrochemical measurements. Due to the characteristic 9-silafluorenyl moiety, 1 exhibited large electron affinity and a slightly higher oxidation potential relative to that of ferrocene. In addition, 1 was found to undergo ring-opening polymerization (ROP) triggered by thermolysis at a lower temperature relative to that of Ph2Sifc (1′, fc = 1,1′-ferrocenylidene). It also underwent ROP through reduction by KC8 to give the corresponding polymeric compound. The DFT calculations suggested that one-electron reduction of 1 would promote ring-opening polymerization, as shown in the experimental results.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140438913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-21DOI: 10.3390/inorganics12030064
Z. Slanina, F. Uhlík, Takeshi Akasaka, Xing Lu, L. Adamowicz
The recently synthetically prepared endohedral CH4@C60 was characterized here using calculations—namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, namely by the DFT M06-2X functional and MP2, as well as B2PLYPD advanced correlated, treatments with the standard 6-31++G** and 6-311++G** basis sets, corrected for the basis set superposition error evaluated using the approximative Boys–Bernardi counterpoise method. The symmetry of the endohedral obtained in the geometry optimizations was tetrahedral T. The energetics of CH4 encapsulation into C60 was attractive (i.e., with a negative encapsulation-energy term), producing a substantial energy gain of −13.94 kcal/mol at the most advanced computational level, B2PLYPD/6-311++G**. The encapsulation equilibrium constants for CH4@C60 were somewhat higher than previously found with the CO@C60 system. For example at 500 K, the encapsulation equilibrium constant for CH4@C60 had a value one order of magnitude larger than for CO@C60. The encapsulation thermodynamic characteristics suggest that high-pressure and high-temperature synthesis could in principle also be possible for CH4@C60.
{"title":"A Computational Characterization of CH4@C60","authors":"Z. Slanina, F. Uhlík, Takeshi Akasaka, Xing Lu, L. Adamowicz","doi":"10.3390/inorganics12030064","DOIUrl":"https://doi.org/10.3390/inorganics12030064","url":null,"abstract":"The recently synthetically prepared endohedral CH4@C60 was characterized here using calculations—namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, namely by the DFT M06-2X functional and MP2, as well as B2PLYPD advanced correlated, treatments with the standard 6-31++G** and 6-311++G** basis sets, corrected for the basis set superposition error evaluated using the approximative Boys–Bernardi counterpoise method. The symmetry of the endohedral obtained in the geometry optimizations was tetrahedral T. The energetics of CH4 encapsulation into C60 was attractive (i.e., with a negative encapsulation-energy term), producing a substantial energy gain of −13.94 kcal/mol at the most advanced computational level, B2PLYPD/6-311++G**. The encapsulation equilibrium constants for CH4@C60 were somewhat higher than previously found with the CO@C60 system. For example at 500 K, the encapsulation equilibrium constant for CH4@C60 had a value one order of magnitude larger than for CO@C60. The encapsulation thermodynamic characteristics suggest that high-pressure and high-temperature synthesis could in principle also be possible for CH4@C60.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140442781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-21DOI: 10.3390/inorganics12030065
Heebo Ha, N. Qaiser, Byungil Hwang
Ag nanowire electrodes are promising substitutes for traditional indium tin oxide (ITO) electrodes in optoelectronic applications owing to their impressive conductivity, flexibility, and transparency. This review provides an overview of recent trends in Ag nanowire electrode layer formation, including key developments, challenges, and future prospects. It addresses several challenges in integrating Ag nanowires into practical applications, such as scalability, cost-effectiveness, substrate compatibility, and environmental considerations. Additionally, drawing from current trends and emerging technologies, this review explores potential avenues for improving Ag nanowire layer-forming technologies, such as material advancements, manufacturing scalability, and adaptability to evolving electronic device architectures. This review serves as a resource for researchers, engineers, and stakeholders in nanotechnology and optoelectronics, and underscores the relationship between advancements in patterning and the application of Ag nanowire electrodes. Through an examination of key developments, challenges, and future prospects, this review contributes to the collective knowledge base and encourages continued innovation in the ever-evolving realm of Ag nanowire-based optoelectronics.
{"title":"Introductory Overview of Layer Formation Techniques of Ag Nanowires on Flexible Polymeric Substrates","authors":"Heebo Ha, N. Qaiser, Byungil Hwang","doi":"10.3390/inorganics12030065","DOIUrl":"https://doi.org/10.3390/inorganics12030065","url":null,"abstract":"Ag nanowire electrodes are promising substitutes for traditional indium tin oxide (ITO) electrodes in optoelectronic applications owing to their impressive conductivity, flexibility, and transparency. This review provides an overview of recent trends in Ag nanowire electrode layer formation, including key developments, challenges, and future prospects. It addresses several challenges in integrating Ag nanowires into practical applications, such as scalability, cost-effectiveness, substrate compatibility, and environmental considerations. Additionally, drawing from current trends and emerging technologies, this review explores potential avenues for improving Ag nanowire layer-forming technologies, such as material advancements, manufacturing scalability, and adaptability to evolving electronic device architectures. This review serves as a resource for researchers, engineers, and stakeholders in nanotechnology and optoelectronics, and underscores the relationship between advancements in patterning and the application of Ag nanowire electrodes. Through an examination of key developments, challenges, and future prospects, this review contributes to the collective knowledge base and encourages continued innovation in the ever-evolving realm of Ag nanowire-based optoelectronics.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140443252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-20DOI: 10.3390/inorganics12030063
N. Khitouni, Maha M. Almoneef, Amira Mili, M. Khitouni, A. Wederni, J. Sunol
The Mn1.2Co0.05Fe0.7P0.45Si0.5B0.05 compound has been systematically synthesized by mechanical alloying for 15 h, followed by annealing with two heating cycles at 1373 K for 2 h and 1073 K for 24 h. The powder that was milled for 15 h revealed the main hexagonal-Mn2P-type phase and the minor cubic-Mn3Fe2Si phase through X-ray diffraction examination. After annealing the same powder at 1373 K for 2 h and again at 1073 K for 24 h, the refined phase was the unique (Mn, Fe)2(P, Si) type with a hexagonal structure. For the mechanically alloyed powder, the final crystallite size was approximately 20 nm, and it rose to 95 nm during the annealing process. Further, a large amount of lattice microstrain was achieved as a result of high-energy milling (about 0.75%). Over the whole temperature range of 373 to 923 K, the thermal analysis showed several overlapping exothermic peaks, which indicated the improvement of the microstructure after the structural relaxation and reordering process. Moreover, the Curie temperature of the alloy was retrieved at approximately 675 K. According to an analysis of the magnetic properties, the mechanically alloyed powder exhibited an exceptional soft ferromagnetic state after 15 h of milling, and the annealed alloy showed superparamagnetic characteristics.
通过机械合金化 15 小时，然后在 1373 K 下加热 2 小时和在 1073 K 下加热 24 小时两次退火，系统地合成了 Mn1.2Co0.05Fe0.7P0.45Si0.5B0.05 化合物。同一粉末在 1373 K 退火 2 小时和 1073 K 退火 24 小时后，精炼相为独特的（Mn, Fe）2（P, Si）型六方结构。机械合金粉末的最终晶粒大小约为 20 nm，在退火过程中上升到 95 nm。此外，高能研磨（约 0.75%）产生了大量晶格微应变。在 373 至 923 K 的整个温度范围内，热分析显示了几个重叠的放热峰，这表明在结构松弛和重排过程后，微观结构得到了改善。此外，合金的居里温度约为 675 K。根据磁性能分析，机械合金粉末在研磨 15 小时后呈现出特殊的软铁磁状态，而退火合金则显示出超顺磁特性。
{"title":"Mechano-Synthesis, Structure, and Thermal and Magnetic Behaviors of the New Compound Mn1.2Co0.05Fe0.7P0.45Si0.5B0.05","authors":"N. Khitouni, Maha M. Almoneef, Amira Mili, M. Khitouni, A. Wederni, J. Sunol","doi":"10.3390/inorganics12030063","DOIUrl":"https://doi.org/10.3390/inorganics12030063","url":null,"abstract":"The Mn1.2Co0.05Fe0.7P0.45Si0.5B0.05 compound has been systematically synthesized by mechanical alloying for 15 h, followed by annealing with two heating cycles at 1373 K for 2 h and 1073 K for 24 h. The powder that was milled for 15 h revealed the main hexagonal-Mn2P-type phase and the minor cubic-Mn3Fe2Si phase through X-ray diffraction examination. After annealing the same powder at 1373 K for 2 h and again at 1073 K for 24 h, the refined phase was the unique (Mn, Fe)2(P, Si) type with a hexagonal structure. For the mechanically alloyed powder, the final crystallite size was approximately 20 nm, and it rose to 95 nm during the annealing process. Further, a large amount of lattice microstrain was achieved as a result of high-energy milling (about 0.75%). Over the whole temperature range of 373 to 923 K, the thermal analysis showed several overlapping exothermic peaks, which indicated the improvement of the microstructure after the structural relaxation and reordering process. Moreover, the Curie temperature of the alloy was retrieved at approximately 675 K. According to an analysis of the magnetic properties, the mechanically alloyed powder exhibited an exceptional soft ferromagnetic state after 15 h of milling, and the annealed alloy showed superparamagnetic characteristics.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140447719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-20DOI: 10.3390/inorganics12030062
Roberto Nisticò, H. Idriss, Luciano Carlos, E. Aneggi, Torben R. Jensen
To celebrate the 10th anniversary of the journal Inorganics, the “Inorganic Materials” section launched this Special Issue entitled “10th Anniversary of Inorganics: Inorganic Materials”, which collected 25 interesting papers (i [...]
{"title":"10th Anniversary of Inorganics: Inorganic Materials","authors":"Roberto Nisticò, H. Idriss, Luciano Carlos, E. Aneggi, Torben R. Jensen","doi":"10.3390/inorganics12030062","DOIUrl":"https://doi.org/10.3390/inorganics12030062","url":null,"abstract":"To celebrate the 10th anniversary of the journal Inorganics, the “Inorganic Materials” section launched this Special Issue entitled “10th Anniversary of Inorganics: Inorganic Materials”, which collected 25 interesting papers (i [...]","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140446097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-19DOI: 10.3390/inorganics12020061
Isshin Yoshida, R. Mitsuhashi, Yuji Kikukawa, Yoshihito Hayashi
Dicopper-substituted polyoxovanadate [Cu2V16O44(NO3)]5− (Cu2V16) was synthesized through the reaction of [Cu2V8O24]4− and [V4O12]4− in the presence of nitrate salt. From single crystal X-ray analysis, Cu2V16 exhibited the same helical structure as that of nitrate-incorporated polyoxovanadate, [V18O46(NO3)]5− (V18). Both complexes had the same framework with the same guest anion and are considered to be substituted isomers for each other by replacing two Cu2+ ions and two [VO]2+ ions. The incorporated nitrate showed short and long N–O bond lengths (1.14, 1.26 and 1.30 Å) as in the case of V18 (1.09, 1.16 and 1.28 Å). Reflecting the inequivalent bond lengths of the nitrate, the IR spectrum of V18 shows split peaks at 1359 and 1342 cm−1. But the Cu2V16 spectrum showed a single peak due to the presence of nitrate at 1353 cm−1. When the temperature was lowered, the nitrate peak in Cu2V16 was split into two positions at 1354 and 1345 cm−1 when the temperature reached −140 °C. These results indicate that the nitrate incorporated in Cu2V16 rotates relatively easily in the Cu2V16 cavity at room temperature compared to V18. In addition, the oxidation of 1-phenyl ethanol to acetophenone with Cu2V16 smoothly proceeded in comparison with V18. By taking advantage of the same framework in both catalysts, we can deduce the position of potential active sites in the oxidation reaction. We have concluded that the most active site is not on the peripheral of the vanadate framework, but it is reasonable to suggest that the active site is on the substituted copper atoms rather than the polyoxovanadate framework.
{"title":"Synthesis of Copper-Substituted Polyoxovanadate and Oxidation of 1-Phenyl Ethanol","authors":"Isshin Yoshida, R. Mitsuhashi, Yuji Kikukawa, Yoshihito Hayashi","doi":"10.3390/inorganics12020061","DOIUrl":"https://doi.org/10.3390/inorganics12020061","url":null,"abstract":"Dicopper-substituted polyoxovanadate [Cu2V16O44(NO3)]5− (Cu2V16) was synthesized through the reaction of [Cu2V8O24]4− and [V4O12]4− in the presence of nitrate salt. From single crystal X-ray analysis, Cu2V16 exhibited the same helical structure as that of nitrate-incorporated polyoxovanadate, [V18O46(NO3)]5− (V18). Both complexes had the same framework with the same guest anion and are considered to be substituted isomers for each other by replacing two Cu2+ ions and two [VO]2+ ions. The incorporated nitrate showed short and long N–O bond lengths (1.14, 1.26 and 1.30 Å) as in the case of V18 (1.09, 1.16 and 1.28 Å). Reflecting the inequivalent bond lengths of the nitrate, the IR spectrum of V18 shows split peaks at 1359 and 1342 cm−1. But the Cu2V16 spectrum showed a single peak due to the presence of nitrate at 1353 cm−1. When the temperature was lowered, the nitrate peak in Cu2V16 was split into two positions at 1354 and 1345 cm−1 when the temperature reached −140 °C. These results indicate that the nitrate incorporated in Cu2V16 rotates relatively easily in the Cu2V16 cavity at room temperature compared to V18. In addition, the oxidation of 1-phenyl ethanol to acetophenone with Cu2V16 smoothly proceeded in comparison with V18. By taking advantage of the same framework in both catalysts, we can deduce the position of potential active sites in the oxidation reaction. We have concluded that the most active site is not on the peripheral of the vanadate framework, but it is reasonable to suggest that the active site is on the substituted copper atoms rather than the polyoxovanadate framework.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140451149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-17DOI: 10.3390/inorganics12020060
Jie Lu, Zeyang Xiang, Kexiang Wang, Mengrui Shi, Liuxuan Wu, Fuyu Yan, Ranping Li, Zixuan Wang, Huilin Jin, Ran Jiang
The investigation of dual-mode synaptic plasticity was conducted in thin-film transistors (TFTs) featuring an HfSe2 channel, coupled with an oxygen-deficient (OD)-HfO2 layer structure. In these transistors, the application of negative gate pulses resulted in a notable increase in the post-synaptic current, while positive pulses led to a decrease. This distinctive response can be attributed to the dynamic interplay of charge interactions, significantly influenced by the ferroelectric characteristics of the OD-HfO2 layer. The findings from this study highlight the capability of this particular TFT configuration in closely mirroring the intricate functionalities of biological neurons, paving the way for advancements in bio-inspired computing technologies.
{"title":"Bipolar Plasticity in Synaptic Transistors: Utilizing HfSe2 Channel with Direct-Contact HfO2 Gate Dielectrics","authors":"Jie Lu, Zeyang Xiang, Kexiang Wang, Mengrui Shi, Liuxuan Wu, Fuyu Yan, Ranping Li, Zixuan Wang, Huilin Jin, Ran Jiang","doi":"10.3390/inorganics12020060","DOIUrl":"https://doi.org/10.3390/inorganics12020060","url":null,"abstract":"The investigation of dual-mode synaptic plasticity was conducted in thin-film transistors (TFTs) featuring an HfSe2 channel, coupled with an oxygen-deficient (OD)-HfO2 layer structure. In these transistors, the application of negative gate pulses resulted in a notable increase in the post-synaptic current, while positive pulses led to a decrease. This distinctive response can be attributed to the dynamic interplay of charge interactions, significantly influenced by the ferroelectric characteristics of the OD-HfO2 layer. The findings from this study highlight the capability of this particular TFT configuration in closely mirroring the intricate functionalities of biological neurons, paving the way for advancements in bio-inspired computing technologies.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140453368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-15DOI: 10.3390/inorganics12020059
Liping Qiao, Zhongqi Ma, Fulong Yan, Sake Wang, Qingyang Fan
Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B5N6Al and B5N6C sheets are thermally stable under 500 K. All the B6N6, B5N6Al, and B5N6C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (E) and Poisson’s ratio (v) of the B6N6, B5N6Al, and B5N6C sheets are anisotropic in the xy plane. In addition, the magnetic properties of the B6N6, B5N6Al, and B5N6C sheets have also been investigated. According to the calculation of the magnetic properties, B6N6 sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.
{"title":"A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism","authors":"Liping Qiao, Zhongqi Ma, Fulong Yan, Sake Wang, Qingyang Fan","doi":"10.3390/inorganics12020059","DOIUrl":"https://doi.org/10.3390/inorganics12020059","url":null,"abstract":"Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B5N6Al and B5N6C sheets are thermally stable under 500 K. All the B6N6, B5N6Al, and B5N6C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (E) and Poisson’s ratio (v) of the B6N6, B5N6Al, and B5N6C sheets are anisotropic in the xy plane. In addition, the magnetic properties of the B6N6, B5N6Al, and B5N6C sheets have also been investigated. According to the calculation of the magnetic properties, B6N6 sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139776648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-15DOI: 10.3390/inorganics12020059
Liping Qiao, Zhongqi Ma, Fulong Yan, Sake Wang, Qingyang Fan
Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B5N6Al and B5N6C sheets are thermally stable under 500 K. All the B6N6, B5N6Al, and B5N6C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (E) and Poisson’s ratio (v) of the B6N6, B5N6Al, and B5N6C sheets are anisotropic in the xy plane. In addition, the magnetic properties of the B6N6, B5N6Al, and B5N6C sheets have also been investigated. According to the calculation of the magnetic properties, B6N6 sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.
{"title":"A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism","authors":"Liping Qiao, Zhongqi Ma, Fulong Yan, Sake Wang, Qingyang Fan","doi":"10.3390/inorganics12020059","DOIUrl":"https://doi.org/10.3390/inorganics12020059","url":null,"abstract":"Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B5N6Al and B5N6C sheets are thermally stable under 500 K. All the B6N6, B5N6Al, and B5N6C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (E) and Poisson’s ratio (v) of the B6N6, B5N6Al, and B5N6C sheets are anisotropic in the xy plane. In addition, the magnetic properties of the B6N6, B5N6Al, and B5N6C sheets have also been investigated. According to the calculation of the magnetic properties, B6N6 sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139836249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-02-14DOI: 10.3390/inorganics12020058
Silpa Padmakumar Sheelakumari, M. V. Cappellari, M. B. Rivas Aiello, A. Hepp, C. Strassert
We herein report on the synthesis and structural characterization, as well as on the photophysical properties, of a series of isoleptic Pt(II) and Pd(II) complexes featuring tridentate N^N^N chelators as luminophores while bearing diverse ancillary co-ligands. Six new palladium complexes were synthesized using 2,6-bis(3-(tert-butyl/trifluoromethyl)-1H-1,2,4-triazol-5-yl)pyridine (tbu or CF3, respectively) in combination with four distinct ancillary ligands, namely: 4-amylpyridine (AmPy), 2,6-dimethylphenyl isonitrile (CNR), triphenylphosphane (PPh3), and 1,3,5-triaza-7-phosphaadamantane (PTA). Thus, two novel Pt(II) complexes incorporating the co-ligands CNR and PTA were explored. The remaining platinum-based complexes, namely CF3-Pt-AmPy, tbu-Pt-AmPy, CF3-Pt-PPh3, and tbu-Pt-PPh3, were re-synthesized according to our previous work for a systematic comparison with their Pd(II) homologues. Thus, photophysical studies were performed in different solvents and conditions. The Pt(II) complexes demonstrated comparable or superior photophysical characteristics in toluene when compared with their solutions in liquid dichloromethane at room temperature. In contrast, the Pd(II) complexes exhibited no significant photoluminescence in dichloromethane, but a surprisingly clear emission was observed for tbu-Pd-AmPy, tbu-Pd-CNR, and tbu-Pd-PPh3 in liquid toluene at room temperature. The significant differences regarding excited state lifetimes and photoluminescence quantum yields underscore the impact of solvent selection on photophysical characteristics, emphasizing the need to consider metal-ligand interactions, as well as the surrounding microenvironment, for a comprehensive interpretation of their photophysical properties. In addition, it is clear that AmPy and CNR render better luminescence efficiencies, whereas PTA is only suitable in toluene.
{"title":"Synthesis and Photophysical Evaluation of Isoleptic Pt(II) and Pd(II) Complexes Utilizing N^N^N Ligands as Luminophoric Chelators with Different Ancillary Ligands","authors":"Silpa Padmakumar Sheelakumari, M. V. Cappellari, M. B. Rivas Aiello, A. Hepp, C. Strassert","doi":"10.3390/inorganics12020058","DOIUrl":"https://doi.org/10.3390/inorganics12020058","url":null,"abstract":"We herein report on the synthesis and structural characterization, as well as on the photophysical properties, of a series of isoleptic Pt(II) and Pd(II) complexes featuring tridentate N^N^N chelators as luminophores while bearing diverse ancillary co-ligands. Six new palladium complexes were synthesized using 2,6-bis(3-(tert-butyl/trifluoromethyl)-1H-1,2,4-triazol-5-yl)pyridine (tbu or CF3, respectively) in combination with four distinct ancillary ligands, namely: 4-amylpyridine (AmPy), 2,6-dimethylphenyl isonitrile (CNR), triphenylphosphane (PPh3), and 1,3,5-triaza-7-phosphaadamantane (PTA). Thus, two novel Pt(II) complexes incorporating the co-ligands CNR and PTA were explored. The remaining platinum-based complexes, namely CF3-Pt-AmPy, tbu-Pt-AmPy, CF3-Pt-PPh3, and tbu-Pt-PPh3, were re-synthesized according to our previous work for a systematic comparison with their Pd(II) homologues. Thus, photophysical studies were performed in different solvents and conditions. The Pt(II) complexes demonstrated comparable or superior photophysical characteristics in toluene when compared with their solutions in liquid dichloromethane at room temperature. In contrast, the Pd(II) complexes exhibited no significant photoluminescence in dichloromethane, but a surprisingly clear emission was observed for tbu-Pd-AmPy, tbu-Pd-CNR, and tbu-Pd-PPh3 in liquid toluene at room temperature. The significant differences regarding excited state lifetimes and photoluminescence quantum yields underscore the impact of solvent selection on photophysical characteristics, emphasizing the need to consider metal-ligand interactions, as well as the surrounding microenvironment, for a comprehensive interpretation of their photophysical properties. In addition, it is clear that AmPy and CNR render better luminescence efficiencies, whereas PTA is only suitable in toluene.","PeriodicalId":507601,"journal":{"name":"Inorganics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139838474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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