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Author Feng, H.L.; Kang, C.-J.; Manuel, P.; Orlandi, F.; Su, Y.; Chen, J.; Tsujimoto, Y.; Hadermann, J.; Kotliar, G.; Yamaura, K.; McCabe, E.E.; Greenblatt, M.
Title Antiferromagnetic order breaks inversion symmetry in a metallic double perovskite, Pb₂NiOsO₆ Type A1 Journal article
Year 2021 Publication Chemistry Of Materials Abbreviated Journal Chem Mater
Volume 33 Issue 11 Pages 4188-4195
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A polycrystalline sample of Pb2NiOsO6 was synthesized under high-pressure (6 GPa) and high-temperature (1575 K) conditions. Pb2NiOsO6 crystallizes in a monoclinic double perovskite structure with a centrosymmetric space group P2(1)/n at room temperature. Pb2NiOsO6 is metallic down to 2 K and shows a single antiferromagnetic (AFM) transition at T-N = 58 K. Pb2NiOsO6 is a new example of a metallic and AFM oxide with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below T-N and the AFM magnetic order breaks inversion symmetry. This loss of inversion symmetry driven by AFM order is unusual in metallic systems, and the 3d-Sd double-perovskite oxides represent a new class of noncentrosymmetric AFM metallic oxides.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000661521800032 Publication Date 2021-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756; 1520-5002 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 9.466
Call Number UA @ admin @ c:irua:179679 Serial 6854
Permanent link to this record
 
 
Author Daems, E.; Moro, G.; Campos, R.; De Wael, K.
Title Mapping the gaps in chemical analysis for the characterisation of aptamer-target interactions Type A1 Journal article
Year 2021 Publication Trac-Trends In Analytical Chemistry Abbreviated Journal Trac-Trend Anal Chem
Volume 142 Issue Pages 116311
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Aptamers are promising biorecognition elements with a wide applicability from therapeutics to bio-sensing. However, to successfully use these biomolecules, a complete characterisation of their bindingperformance in the presence of the target is crucial. Several multi-analytical approaches have been re-ported including techniques to describe kinetic and thermodynamic aspects of the aptamer-targetinteraction, and techniques which allow an in-depth understanding of the aptamer-target structures.Recent literature shows the need of a critical data interpretation, a combination of characterisationtechniques and suggests the key role of the characterisation protocol design. Indeed, thefinal applicationof the aptamer should be considered before choosing the characterisation method. All the limitations andcapabilities of the analytical tools in use for aptamer characterisation should be taken into account. Here,we present a critical overview of the current methods and multi-analytical approaches to study aptamer-target binding, aiming to provide researchers with guidelines for the design of characterisation protocols.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000682179000010 Publication Date 2021-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0165-9936; 1879-3142 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 8.442 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 8.442
Call Number UA @ admin @ c:irua:179407 Serial 8203
Permanent link to this record
 
 
Author Zhou, X.-G.; Yang, C.-Q.; Sang, X.; Li, W.; Wang, L.; Yin, Z.-W.; Han, J.-R.; Li, Y.; Ke, X.; Hu, Z.-Y.; Cheng, Y.-B.; Van Tendeloo, G.
Title Probing the electron beam-induced structural evolution of halide perovskite thin films by scanning transmission electron microscopy Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 19 Pages 10786-10794
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract A deep understanding of the fine structure at the atomic scale of halide perovskite materials has been limited by their sensitivity to the electron beam that is widely used for structural characterization. The sensitivity of a gamma-CsPbIBr2 perovskite thin film under electron beam irradiation is revealed by scanning transmission electron microscopy (STEM) through a universal large-range electron dose measurement, which is based on discrete single-electron events in the STEM mode. Our research indicates that the gamma-CsPbIBr2 thin film undergoes structural changes with increasing electron overall dose (e(-).A(-2)) rather than dose rate (e(-).A(-2).s(-1)), which suggests that overall dose is the key operative parameter. The electron beam-induced structural evolution of gamma-CsPbIBr2 is monitored by fine control of the electron beam dose, together with the analysis of high-resolution (S)TEM, diffraction, and energy-dispersive X-ray spectroscopy. Our results show that the gamma-CsPbIBr2 phase first forms an intermediate phase [e.g., CsPb(1-x)(IBr)((3-y))] with a superstructure of ordered vacancies in the pristine unit cell, while a fraction of Pb2+ is reduced to Pb-0. As the electron dose increases, Pb nanoparticles precipitate, while the remaining framework forms the Cs2IBr phase, accompanied by some amorphization. This work provides guidelines to minimize electron beam irradiation artifacts for atomic-resolution imaging on CsPbIBr2 thin films.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000655640900061 Publication Date 2021-05-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:179187 Serial 6880
Permanent link to this record
 
 
Author Dillen, A.; Vandezande, W.; Daems, D.; Lammertyn, J.
Title Unraveling the effect of the aptamer complementary element on the performance of duplexed aptamers : a thermodynamic study Type A1 Journal article
Year 2021 Publication Analytical And Bioanalytical Chemistry Abbreviated Journal Anal Bioanal Chem
Volume 413 Issue 19 Pages 4739-4750
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Duplexed aptamers (DAs) are widespread aptasensor formats that simultaneously recognize and signal the concentration of target molecules. They are composed of an aptamer and aptamer complementary element (ACE) which consists of a short oligonucleotide that partially inhibits the aptamer sequence. Although the design principles to engineer DAs are straightforward, the tailored development of DAs for a particular target is currently based on trial and error due to limited knowledge of how the ACE sequence affects the final performance of DA biosensors. Therefore, we have established a thermodynamic model describing the influence of the ACE on the performance of DAs applied in equilibrium assays and demonstrated that this relationship can be described by the binding strength between the aptamer and ACE. To validate our theoretical findings, the model was applied to the 29-mer anti-thrombin aptamer as a case study, and an experimental relation between the aptamer-ACE binding strength and performance of DAs was established. The obtained results indicated that our proposed model could accurately describe the effect of the ACE sequence on the performance of the established DAs for thrombin detection, applied for equilibrium assays. Furthermore, to characterize the binding strength between the aptamer and ACEs evaluated in this work, a set of fitting equations was derived which enables thermodynamic characterization of DNA-based interactions through thermal denaturation experiments, thereby overcoming the limitations of current predictive software and chemical denaturation experiments. Altogether, this work encourages the development, characterization, and use of DAs in the field of biosensing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000659366300001 Publication Date 2021-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1618-2642; 1618-2650 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 3.431 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.431
Call Number UA @ admin @ c:irua:179163 Serial 8713
Permanent link to this record
 
 
Author Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B.
Title First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 21 Pages 12471-12478
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000653851100001 Publication Date 2021-04-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:179007 Serial 6992
Permanent link to this record
 
 
Author Van de Sompel, P.; Khalilov, U.; Neyts, E.C.
Title Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 14 Pages 7849-7855
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000641307100032 Publication Date 2021-04-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links (down) UA library record; WoS full record
Impact Factor 4.536 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:178393 Serial 7729
Permanent link to this record
 
 
Author Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D.
Title Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 21 Pages 12226-12232
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000651904600001 Publication Date 2021-04-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:178378 Serial 7041
Permanent link to this record
 
 
Author Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H.
Title A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study Type A1 Journal article
Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem
Volume 45 Issue 18 Pages 8291-8296
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000642436200001 Publication Date 2021-03-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1144-0546 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 3.269 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.269
Call Number UA @ admin @ c:irua:178300 Serial 6964
Permanent link to this record
 
 
Author Korkmaz, Y.A.; Bulutay, C.; Sevik, C.
Title k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 13 Pages 7439-7450
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000639044400045 Publication Date 2021-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:178264 Serial 8136
Permanent link to this record
 
 
Author Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H.
Title Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 17 Pages 10218-10224
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000641719700001 Publication Date 2021-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:178252 Serial 7043
Permanent link to this record
 
 
Author Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H.
Title Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction Type A1 Journal article
Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem
Volume 45 Issue Pages 9368-9374
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000645671700001 Publication Date 2021-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1144-0546 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 3.269 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.269
Call Number UA @ admin @ c:irua:178245 Serial 7006
Permanent link to this record
 
 
Author Aghaei, M.; Bogaerts, A.
Title Flowing Atmospheric Pressure Afterglow for Ambient Ionization: Reaction Pathways Revealed by Modeling Type A1 Journal article
Year 2021 Publication Analytical Chemistry Abbreviated Journal Anal Chem
Volume 93 Issue 17 Pages 6620-6628
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We describe the plasma chemistry in a helium flowing atmospheric pressure afterglow (FAPA) used for analytical spectrometry, by means of a quasione-dimensional (1D) plasma chemical kinetics model. We study the effect of typical impurities present in the feed gas, as well as the afterglow in ambient humid air. The model provides the species density profiles in the discharge and afterglow regions and the chemical pathways. We demonstrate that H, N, and O atoms are formed in the discharge region, while the dominant reactive neutral species in the afterglow are O3 and NO. He* and He2* are responsible for Penning ionization of O2, N2, H2O, H2, and N, and especially O and H atoms. Besides, He2+ also contributes to ionization of N2, O2, H2O, and O through charge transfer reactions. From the pool of ions created in the discharge, NO+ and (H2O)3H+ are the dominant ions in the afterglow. Moreover, negatively charged clusters, such as NO3H2O− and NO2H2O−, are formed and their pathway is discussed as well. Our model predictions are in line with earlier observations in the literature about the important reagent ions and provide a comprehensive overview of the underlying pathways. The model explains in detail why helium provides a high analytical sensitivity because of high reagent ion formation by both Penning ionization and charge transfer. Such insights are very valuable for improving the analytical performance of this (and other) ambient desorption/ionization source(s).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000648505900008 Publication Date 2021-05-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 6713 ; The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO) grant number 6713. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the UA. The authors also thank J. T. Shelley for providing experimental data for the gas velocity behind the anode disk and before the mass spectrometer interface, to validate our model. Approved Most recent IF: 6.32
Call Number PLASMANT @ plasmant @c:irua:178126 Serial 6762
Permanent link to this record
 
 
Author Freund, R.; Canossa, S.; Cohen, S.M.; Yan, W.; Deng, H.; Guillerm, V.; Eddaoudi, M.; Madden, D.G.; Fairen-Jimenez, D.; Lyu, H.; Macreadie, L.K.; Ji, Z.; Zhang, Y.; Wang, B.; Haase, F.; Wöll, C.; Zaremba, O.; Andreo, J.; Wuttke, S.; Diercks, C.S.
Title 25 years of Reticular Chemistry Type A1 Journal article
Year 2021 Publication Angewandte Chemie-International Edition Abbreviated Journal Angew Chem Int Edit
Volume Issue Pages anie.202101644
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract At its core, reticular chemistry has translated the precision and expertise of organic and inorganic synthesis to the solid state. While initial excitement over metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) was undoubtedly fueled by their unprecedented porosity and surface areas, the most profound scientific innovation of the field has been the elaboration of design strategies for the synthesis of extended crystalline solids through strong directional bonds. In this contribution we highlight the different classes of reticular materials that have been developed, how these frameworks can be functionalized and how complexity can be introduced into their backbones. Finally, we show how the structural control over these materials is being extended from the molecular scale to their crystal morphology and shape on the nanoscale, all the way to their shaping on the bulk scale.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000672037800001 Publication Date 2021-03-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 11.994
Call Number EMAT @ emat @c:irua:177778 Serial 6743
Permanent link to this record
 
 
Author Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R.
Title Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes Type A1 Journal article
Year 2021 Publication Frontiers In Chemistry Abbreviated Journal Front Chem
Volume 9 Issue Pages 641147
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000634708900001 Publication Date 2021-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2296-2646 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 3.994 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.994
Call Number UA @ admin @ c:irua:177704 Serial 7861
Permanent link to this record
 
 
Author Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V
Title Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene Type A1 Journal article
Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 143 Issue 11 Pages 4213-4223
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000634761500021 Publication Date 2021-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 13.858
Call Number UA @ admin @ c:irua:177697 Serial 6790
Permanent link to this record
 
 
Author Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M.
Title Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 8 Pages 4865-4873
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000625306100038 Publication Date 2021-02-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:177659 Serial 6986
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Author Albrecht, W.; Van Aert, S.; Bals, S.
Title Three-Dimensional Nanoparticle Transformations Captured by an Electron Microscope Type A1 Journal article
Year 2021 Publication Accounts Of Chemical Research Abbreviated Journal Accounts Chem Res
Volume 54 Issue 5 Pages 1189-1199
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000626269900011 Publication Date 2021-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0001-4842 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 20.268 Times cited 12 Open Access OpenAccess
Notes The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128–REALNANO and No. 770887–PICOMETRICS), the Research Foundation Flanders (FWO, G.0267.18N), and the European Commission (EUSMI). The authors furthermore acknowledge funding from the European Union’s Horizon 2020 research and innovation program, ESTEEM3. The authors also acknowledge contributions from all co-workers that have contributed over the years: Thomas Altantzis, Annick De Backer, Joost Batenburg and co-workers, Armand Béché, Eva Bladt, Lewys Jones and co-workers, Luis Liz-Marzán and co-workers, Ivan Lobato, Thais Milagres de Oliveira, Peter Nellist and co-workers, Hugo Pérez Garza and co-workers, Alexander Skorikov, Sara Skrabalak and co-workers, Sandra Van Aert, Alfons van Blaaderen and co-workers, Hans Vanrompay, Staf Van Tendeloo, and Johan Verbeeck.; sygmaSB; Approved Most recent IF: 20.268
Call Number EMAT @ emat @c:irua:177644 Serial 6752
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Author Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M.
Title Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk Type A1 Journal article
Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 154 Issue 11 Pages 114503
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000629831900001 Publication Date 2021-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 13 Open Access OpenAccess
Notes Approved Most recent IF: 2.965
Call Number UA @ admin @ c:irua:177579 Serial 6967
Permanent link to this record
 
 
Author Cui, W.; Hu, Z.-Y.; Unocic, R.R.; Van Tendeloo, G.; Sang, X.
Title Atomic defects, functional groups and properties in MXenes Type A1 Journal article
Year 2021 Publication Chinese Chemical Letters Abbreviated Journal Chinese Chem Lett
Volume 32 Issue 1 Pages 339-344
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract MXenes, a new family of functional two-dimensional (2D) materials, have shown great potential for an extensive variety of applications within the last decade. Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties. In this review, we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes, and how to control them to directly influence various properties (e.g., electron transport, Li' adsorption, hydrogen evolution reaction (HER) activity, and magnetism) of 2D MXenes materials. Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed. The review thus provides perspectives on property optimization through atomic defect engineering, and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000618541800057 Publication Date 2020-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1001-8417 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 1.932 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 1.932
Call Number UA @ admin @ c:irua:177568 Serial 6777
Permanent link to this record
 
 
Author Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W.
Title Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects Type A1 Journal article
Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 154 Issue 4 Pages 044702
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000630495600001 Publication Date 2021-01-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited Open Access OpenAccess
Notes This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. Approved Most recent IF: 2.965
Call Number EMAT @ emat @c:irua:177566 Serial 6748
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Author Borah, R.; Ninakanti, R.; Nuyts, G.; Peeters, H.; Pedrazo-Tardajos, A.; Nuti, S.; Vande Velde, C.; De Wael, K.; Lenaerts, S.; Bals, S.; Verbruggen, S.
Title Selectivity in ligand functionalization of photocatalytic metal oxide nanoparticles for phase transfer and self‐assembly applications Type A1 Journal article
Year 2021 Publication Chemistry-A European Journal Abbreviated Journal Chem-Eur J
Volume Issue Pages chem.202100029-15
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Abstract Functionalization of photocatalytic metal oxide nanoparticles of TiO 2 , ZnO, WO 3 and CuO with amine‐terminated (oleylamine) and thiol‐terminated (1‐dodecanethiol) alkyl chained ligands was studied under ambient conditions. A high selectivity was observed in the binding specificity of a ligand towards nanoparticles of these different oxides. It was observed that oleylamine binds stably to only TiO 2 and WO 3 , while 1‐dodecanethiol binds stably only to ZnO and CuO. Similarly, polar to non‐polar solvent phase transfer of TiO 2 and WO 3 nanoparticles could be achieved by using oleylamine, but not by 1‐dodecanethiol, while the contrary holds for ZnO and CuO. The surface chemistry of ligand functionalized nanoparticles was probed by ATR‐FTIR spectroscopy, that enabled to elucidate the occupation of the ligands at the active sites. The photo‐stability of the ligands on the nanoparticle surface was determined by the photocatalytic self‐cleaning properties of the material. While TiO 2 and WO 3 degrade the ligands within 24 hours under both UV and visible light, ligands on ZnO and CuO remain unaffected. The gathered insights are also highly relevant from an application point of view. As an example, since the ligand functionalized nanoparticles are hydrophobic in nature, they can thus be self‐assembled at the air‐water interface, for obtaining nanoparticle films with demonstrated photocatalytic as well as anti‐fogging properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000652651400001 Publication Date 2021-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0947-6539 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 5.317 Times cited 15 Open Access OpenAccess
Notes R.B. and S.W.V. acknowledge financial support from the University of Antwerp Special Research Fund (BOF) for a DOCPRO4 doctoral scholarship. S.B. and A.P.-T. acknowledge financial support from the European Commission under the Horizon 2020 Program by means of the grant agreement no. 731019 EUSMI and the ERC Consolidator grant no. 815128 REALNANO.; sygmaSB Approved Most recent IF: 5.317
Call Number UA @ admin @ c:irua:177495 Serial 6787
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Author Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J.
Title Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art Type A1 Journal article
Year 2021 Publication Coordination Chemistry Reviews Abbreviated Journal Coordin Chem Rev
Volume 430 Issue Pages 213655
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000615299000008 Publication Date 2020-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-8545 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 13.324 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 13.324
Call Number UA @ admin @ c:irua:176731 Serial 6715
Permanent link to this record
 
 
Author Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C.
Title Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 7 Pages 4205-4216
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000621595300016 Publication Date 2021-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @c:irua:176672 Serial 6742
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Author Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J.
Title Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) Type A1 Journal article
Year 2021 Publication Journal Of Solid State Chemistry Abbreviated Journal J Solid State Chem
Volume 295 Issue Pages 121914
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000615711800013 Publication Date 2020-12-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.299
Call Number UA @ admin @ c:irua:176663 Serial 6739
Permanent link to this record
 
 
Author Imran, M.; Peng, L.; Pianetti, A.; Pinchetti, V.; Ramade, J.; Zito, J.; Di Stasio, F.; Buha, J.; Toso, S.; Song, J.; Infante, I.; Bals, S.; Brovelli, S.; Manna, L.
Title Halide perovskite-lead chalcohalide nanocrystal heterostructures Type A1 Journal article
Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 143 Issue 3 Pages 1435-1446
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We report the synthesis of colloidal CsPbX3-Pb4S3Br2 (X = Cl, Br, I) nanocrystal heterostructures, providing an example of a sharp and atomically resolved epitaxial interface between a metal halide perovskite and a non-perovskite lattice. The CsPbBr3-Pb4S3Br2 nanocrystals are prepared by a two-step direct synthesis using preformed subnanometer CsPbBr3 clusters. Density functional theory calculations indicate the creation of a quasi-type II alignment at the heterointerface as well as the formation of localized trap states, promoting ultrafast separation of photogenerated excitons and carrier trapping, as confirmed by spectroscopic experiments. Postsynthesis reaction with either Cl- or I- ions delivers the corresponding CsPbCI3-Pb4S3Br2 and CsPbI3-Pb4S3Br2 heterostructures, thus enabling anion exchange only in the perovskite domain. An increased structural rigidity is conferred to the perovskite lattice when it is interfaced with the chalcohalide lattice. This is attested by the improved stability of the metastable gamma phase (or “black” phase) of CsPbI3 in the CsPbI3-Pb4S3Br2 heterostructure.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000614064400024 Publication Date 2021-01-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 54 Open Access OpenAccess
Notes This work was performed on the Dutch national e-infrastructure with the support of SURF Cooperative. L.P. and J.S. are thankful for the support by the National Key R&D Program of China (2018YFC0910600) and the National Natural Science Foundation of China (61775145). F.D.S. and S.B. acknowledge support by the European Research Council via the ERC-StG “NANOLED” (851794) and the ERC-Cog “REALNANO” (815128). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme through Grant Agreement No. 731019 (EUSMI). S.B., A.P., and V.P. gratefully acknowledge the financial support from the Italian Ministry of University and Research (MIUR) through grant “Dipartimenti di Eccellenza2017 Materials For Energy”.; sygma Approved Most recent IF: 13.858
Call Number UA @ admin @ c:irua:176584 Serial 6726
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Author Sanchis-Gual, R.; Susic, I.; Torres-Cavanillas, R.; Arenas-Esteban, D.; Bals, S.; Mallah, T.; Coronado-Puchau, M.; Coronado, E.
Title The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles Type A1 Journal article
Year 2021 Publication Chemical Communications Abbreviated Journal Chem Commun
Volume 57 Issue 15 Pages 1903-1906
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000620719300011 Publication Date 2021-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-7345 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 6.319 Times cited 5 Open Access OpenAccess
Notes European Commission, COST Action MOLSPIN CA15128 ERC Advanced Grant Mol-2D 788222 ERC Consolidator Grant REALNANO 815128 Grant Agreement No. 731019 (EUSMI) ; Ministry of Education and Science of the Russian Federation, No. 14.W03.31.0001 ; Ministerio de Ciencia, Innovación y Universidades, Maria de Maeztu CEX2019-000919-M Project MAT2017-89993-R ; Generalitat Valenciana, PROMETEO/2017/066 iDiFEDER/2018/061 ; sygma; Approved Most recent IF: 6.319
Call Number EMAT @ emat @c:irua:176542 Serial 6702
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Author Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K.
Title Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures Type A1 Journal article
Year 2021 Publication Sensors And Actuators B-Chemical Abbreviated Journal Sensor Actuat B-Chem
Volume 337 Issue Pages 129819
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000640386500001 Publication Date 2021-03-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-4005 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 5.401 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.401
Call Number UA @ admin @ c:irua:176353 Serial 7762
Permanent link to this record
 
 
Author Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K.
Title Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis Type A1 Journal article
Year 2021 Publication Analytical Chemistry Abbreviated Journal Anal Chem
Volume 93 Issue 4 Pages 2394-2402
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
Abstract The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000618089100063 Publication Date 2021-01-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 6.32
Call Number UA @ admin @ c:irua:176206 Serial 7864
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Author Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S.
Title Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 124 Issue 21 Pages 11609-11616
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000614615900022 Publication Date 2020-05-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2020 IF: 4.536
Call Number UA @ admin @ c:irua:176187 Serial 7852
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Author Chizhov, As.; Rumyantseva, Mn.; Drozdov, Ka.; Krylov, Iv.; Batuk, M.; Hadermann, J.; Filatova, Dg.; Khmelevsky, No.; Kozlovsky, Vf.; Maltseva, Ln.; Gaskov, Am.
Title Photoresistive gas sensor based on nanocrystalline ZnO sensitized with colloidal perovskite CsPbBr3 nanocrystals Type A1 Journal article
Year 2021 Publication Sensors And Actuators B-Chemical Abbreviated Journal Sensor Actuat B-Chem
Volume 329 Issue Pages 129035
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The development of sensor materials of which gas sensitivity activates under light illumination is of great importance for the design of portable gas analyzers with low power consumption. In the present work a ZnO/CsPbBr3 nanocomposite based on nanocrystalline ZnO and colloidal cubic-shaped perovskite CsPbBr3 nanocrystals (NCs) capped by oleic acide and oleylamine was synthesized. The individual materials and obtained nanocomposite are characterized by x-ray diffraction, low-temperature nitrogen adsorption, x-ray photoelectron spectroscopy, high angle annular dark field scanning transmission electron microscopy with energy-dispersive Xray spectroscopy mapping and UV-vis absorption spectroscopy. The spectral dependence of the photoconductivity of the ZnO/CsPbBr3 nanocomposite reveals a well-defined peak that strongly correlates with the its optical absorption spectrum. The nanocomposite ZnO/CsPbBr3 shows enhanced photoresponse under visible light illumination (lambda(max) = 470 nm, 8 mW/cm(2)) in air, oxygen and argone, compared with pure nanocrystalline ZnO. Under periodic illumination in the temperature range of 25-100 degrees C, the ZnO/CsPbBr3 nanocomposite shows a sensor response to 0.5-3.0 ppm NO2, unlike pure nanocrystalline ZnO matrix, which demonstrates sensor sensitivity to NO2 under the same conditions above 100 degrees C. The effects of humidity on the sensor signal and photoresponse are also discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000612060700009 Publication Date 2020-10-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-4005 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles
Impact Factor 5.401 Times cited Open Access OpenAccess
Notes The reported study was funded by RFBR according to the research project N◦ 18-33-01004 and in part by a grant from the St. Petersburg State University – Event 3-2018 (id: 46380300). Element mapping for sensors were supported by M.V. Lomonosov Moscow State University Program of Development (X-ray fluorescence spectrometer Tornado M4 plus). Approved Most recent IF: 5.401
Call Number EMAT @ emat @c:irua:176123 Serial 6707
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