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Author | Sena, R.P.; Hadermann, J.; Chin, C.-M.; Hunter, E.C.; Battle, P.D. | ||||
Title | Structural chemistry and magnetic properties of the perovskite SrLa2Ni2TeO9 | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of solid state chemistry | Abbreviated Journal | J Solid State Chem |
Volume | 243 | Issue | 243 | Pages | 304-311 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A polycrystalline sample of SrLa2Ni2TeO9 has been synthesized using a standard ceramic method and characterized by neutron diffraction, magnetometry and electron microscopy. The compound adopts a monoclinic, perovskite-like structure with space group P2(1)/n in and unit cell parameters a=5.6008(1), b = 5.5872(1), c=7.9018(2) angstrom, p=90.021(6)degrees at room temperature. The two crystallographically-distinct B sites are occupied by Ni2+ and Te6+ in ratios of 83:17 and 50:50. Both ac and dc magnetometry suggest that the compound is a spin glass below 35 K but the neutron diffraction data show that some regions of the sample are antiferromagnetic. Electron microscopy revealed twinning on a nanoscale and local variations in composition. These defects are thought to be responsible for the presence of two distinct types of antiferromagnetic ordering. (C) 2016 The Authors. Published by Elsevier Inc. | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000384874100041 | Publication Date | 2016-09-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-4596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.299 | Times cited | 6 | Open Access | |
Notes | Approved | Most recent IF: 2.299 | |||
Call Number | UA @ lucian @ c:irua:137232 | Serial | 4403 | ||
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Author | Semkina, A.S.; Abakumov, M.A.; Abakumov, A.M.; Nukolova, N.V.; Chekhonin, V.P. | ||||
Title | Relationship between the Size of Magnetic Nanoparticles and Efficiency of MRT Imaging of Cerebral Glioma in Rats | Type | A1 Journal article | ||
Year | 2016 | Publication | Bulletin of experimental biology and medicine | Abbreviated Journal | B Exp Biol Med+ |
Volume | 161 | Issue | 2 | Pages | 292-295 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | BSA-coated Fe3O4 nanoparticles with different hydrodynamic diameters (36 +/- 4 and 85 +/- 10 nm) were synthesized, zeta potential and T2 relaxivity were determined, and their morphology was studied by transmission electron microscopy. Studies on rats with experimental glioma C6 showed that smaller nanoparticles more effectively accumulated in the tumor and circulated longer in brain vessels. Optimization of the hydrodynamic diameter improves the efficiency of MRT contrast agent. | ||||
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Publisher | Place of Publication | New York | Editor | ||
Language | Wos | 000380118500022 | Publication Date | 2016-07-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0007-4888 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 0.456 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 0.456 | |||
Call Number | UA @ lucian @ c:irua:144707 | Serial | 4684 | ||
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Author | Schrittwieser, S.; Pelaz, B.; Parak, W.J.; Lentijo-Mozo, S.; Soulantica, K.; Dieckhoff, J.; Ludwig, F.; Altantzis, T.; Bals, S.; Schotter, J. | ||||
Title | Homogeneous Protein Analysis by Magnetic Core-Shell Nanorod Probes | Type | A1 Journal article | ||
Year | 2016 | Publication | ACS applied materials and interfaces | Abbreviated Journal | Acs Appl Mater Inter |
Volume | 8 | Issue | 8 | Pages | 8893-8899 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Studying protein interactions is of vital importance both to fundamental biology research and to medical applications. Here, we report on the experimental proof of a universally applicable label-free homogeneous platform for rapid protein analysis. It is based on optically detecting changes in the rotational dynamics of magnetically agitated core-shell nanorods upon their specific interaction with proteins. By adjusting the excitation frequency, we are able to optimize the measurement signal for each analyte protein size. In addition, due to the locking of the optical signal to the magnetic excitation frequency, background signals are suppressed, thus allowing exclusive studies of processes at the nanoprobe surface only. We study target proteins (soluble domain of the human epidermal growth factor receptor 2 – sHER2) specifically binding to antibodies (trastuzumab) immobilized on the surface of our nanoprobes and demonstrate direct deduction of their respective sizes. Additionally, we examine the dependence of our measurement signal on the concentration of the analyte protein, and deduce a minimally detectable sHER2 concentration of 440 pM. For our homogeneous measurement platform, good dispersion stability of the applied nanoprobes under physiological conditions is of vital importance. To that end, we support our measurement data by theoretical modeling of the total particle-particle interaction energies. The successful implementation of our platform offers scope for applications in biomarker-based diagnostics as well as for answering basic biology questions. | ||||
Address | Molecular Diagnostics, AIT Austrian Institute of Technology , Vienna, Austria | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000374274900007 | Publication Date | 2016-03-29 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1944-8244 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.504 | Times cited | 16 | Open Access | OpenAccess |
Notes | The authors thank Frauke Alves, Julia Bode and Fernanda Ramos Gomes from the Max-Planck-Institute of Experimental Medicine in Göttingen for providing the trastuzumab antibody in form of the Herceptin therapeutic drug. The figure showing the measurement principle has been created by Darragh Crotty (www.darraghcrotty.com). Parts of this research were supported by the European Commission FP7 NAMDIATREAM project (EU NMP4-LA-2010−246479), by the German research foundation (DFG grant GRK 1782 to W.J.P.), and by the European Research Council (ERC Starting Grant #335078 Colouratom). B.P. acknowledges a PostDoctoral fellowship from the Alexander von Humboldt foundation. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ; ECAS_Sara; | Approved | Most recent IF: 7.504 | ||
Call Number | c:irua:132889 | Serial | 4059 | ||
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Author | Schouteden, K.; Li, Z.; Chen, T.; Song, F.; Partoens, B.; Van Haesendonck, C.; Park, K. | ||||
Title | Moire superlattices at the topological insulator Bi2Te3 | Type | A1 Journal article | ||
Year | 2016 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 6 | Issue | 6 | Pages | 20278 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | We report on the observation of complex superlattices at the surface of the topological insulator Bi2Te3. Scanning tunneling microscopy reveals the existence of two different periodic structures in addition to the Bi2Te3 atomic lattice, which is found to strongly affect the local electronic structure. These three different periodicities are interpreted to result from a single small in-plane rotation of the topmost quintuple layer only. Density functional theory calculations support the observed increase in the DOS near the Fermi level, and exclude the possibility that strain is at the origin of the observed Moire pattern. Exploration of Moire superlattices formed by the quintuple layers of topological insulators holds great potential for further tuning of the properties of topological insulators. | ||||
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Publisher | Nature Publishing Group | Place of Publication | London | Editor | |
Language | Wos | 000369543200001 | Publication Date | 2016-02-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 14 | Open Access | |
Notes | ; The research in Leuven and Antwerp has been supported by the Research Foundation – Flanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. thanks the China Scholarship Council for financial support (No. 2011624021). K.S. acknowledges support from the FWO. K.P. was supported by U.S. National Science Foundation DMR-1206354 and San Diego Supercomputer Center (SDSC) Trestles under DMR060009N. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grant Nos: 2013CB922103), the National Natural Science Foundation of China (Grant Nos: 91421109, 11522432), the PAPD project, and the Natural Science Foundation of Jiangsu Province (Grant BK20130054). ; | Approved | Most recent IF: 4.259 | ||
Call Number | UA @ lucian @ c:irua:131612 | Serial | 4208 | ||
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Author | Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K. | ||||
Title | Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping | Type | A1 Journal article | ||
Year | 2016 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
Volume | 10 | Issue | 10 | Pages | 8778-8787 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials. | ||||
Address | Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000384399300073 | Publication Date | 2016-09-02 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.942 | Times cited | 15 | Open Access | |
Notes | The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N). | Approved | Most recent IF: 13.942 | ||
Call Number | EMAT @ emat @ c:irua:136269 | Serial | 4294 | ||
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Author | Schouteden, K.; Amin-Ahmadi, B.; Li, Z.; Muzychenko, D.; Schryvers, D.; Van Haesendonck, C. | ||||
Title | Electronically decoupled stacking fault tetrahedra embedded in Au(111) films | Type | A1 Journal article | ||
Year | 2016 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
Volume | 7 | Issue | 7 | Pages | 14001 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Stacking faults are known as defective structures in crystalline materials that typically lower the structural quality of the material. Here, we show that a particular type of defects, i.e., stacking fault tetrahedra (SFTs), exhibits quantized, particle-in-a-box electronic behaviour, revealing a potential synthetic route to decoupled nanoparticles in metal films. We report on the electronic properties of SFTs that exist in Au(111) films, as evidenced by scanning tunnelling microscopy and confirmed by transmission electron microscopy. We find that the SFTs reveal a remarkable decoupling from their metal surroundings, leading to pronounced energy level quantization effects within the SFTs. The electronic behaviour of the SFTs can be described well by the particle-in-a-box model. Our findings demonstrate that controlled preparation of SFTs may offer an alternative way to achieve well decoupled nanoparticles of high crystalline quality in metal thin films without the need of thin insulating layers. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000390367700001 | Publication Date | 2016-12-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 12.124 | Times cited | 7 | Open Access | |
Notes | The research in Leuven has been supported by the Research Foundation – Flanders (FWO, Belgium), and by the Flemish Concerted Research Action program (BOF KU Leuven, Project No. GOA/14/007). Z.L. acknowledges the support from the China Scholarship Council (No. 2011624021) and from Internal Funds KU Leuven. K.S. acknowledges additional support from the FWO. The research in Moscow has been supported by grants of the Russian Foundation for Basic Research (RFBR). | Approved | Most recent IF: 12.124 | ||
Call Number | EMAT @ emat @ c:irua:138983 | Serial | 4336 | ||
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Author | Schneidewind, U.; van Berkel, M.; Anibas, C.; Vandersteen, G.; Schmidt, C.; Joris, I.; Seuntjens, P.; Batelaan, O.; Zwart, H.J. | ||||
Title | LPMLE3: A novel 1-D approach to study water flow in streambeds using heat as a tracer | Type | A1 Journal article | ||
Year | 2016 | Publication | Water resources research | Abbreviated Journal | |
Volume | 52 | Issue | 8 | Pages | 6596-6610 |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | We introduce LPMLE3, a new 1-D approach to quantify vertical water flow components at streambeds using temperature data collected in different depths. LPMLE3 solves the partial differential equation for coupled water flow and heat transport in the frequency domain. Unlike other 1-D approaches it does not assume a semi-infinite halfspace with the location of the lower boundary condition approaching infinity. Instead, it uses local upper and lower boundary conditions. As such, the streambed can be divided into finite subdomains bound at the top and bottom by a temperature-time series. Information from a third temperature sensor within each subdomain is then used for parameter estimation. LPMLE3 applies a low order local polynomial to separate periodic and transient parts (including the noise contributions) of a temperature-time series and calculates the frequency response of each subdomain to a known temperature input at the streambed top. A maximum-likelihood estimator is used to estimate the vertical component of water flow, thermal diffusivity, and their uncertainties for each streambed subdomain and provides information regarding model quality. We tested the method on synthetic temperature data generated with the numerical model STRIVE and demonstrate how the vertical flow component can be quantified for field data collected in a Belgian stream. We show that by using the results in additional analyses, nonvertical flow components could be identified and by making certain assumptions they could be quantified for each subdomain. LPMLE3 performed well on both simulated and field data and can be considered a valuable addition to the existing 1-D methods. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000383684400051 | Publication Date | 2016-08-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0043-1397; 0043-137x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:144678 | Serial | 8189 | ||
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Author | Schalm, O.; Crabbé, A.; Storme, P.; Wiesinger, R.; Gambirasi, A.; Grieten, E.; Tack, P.; Bauters, S.; Kleber, C.; Favaro, M.; Schryvers, D.; Vincze, L.; Terryn, H.; Patelli, A. | ||||
Title | The corrosion process of sterling silver exposed to a Na2S solution: monitoring and characterizing the complex surface evolution using a multi-analytical approach | Type | A1 Journal article | ||
Year | 2016 | Publication | Applied Physics A-Materials Science & Processing | Abbreviated Journal | Appl Phys A-Mater |
Volume | 122 | Issue | 122 | Pages | 903 |
Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
Abstract | Many historical ‘silver’ objects are composed of sterling silver, a silver alloy containing small amounts of copper. Besides the dramatic impact of copper on the corrosion process, the chemical composition of the corrosion layer evolves continuously. The evolution of the surface during the exposure to a Na2S solution was monitored by means of visual observation at macroscopic level, chemical analysis at microscopic level and analysis at the nanoscopic level. The corrosion process starts with the preferential oxidation of copper, forming mixtures of oxides and sulphides while voids are being created beneath the corrosion layer. Only at a later stage, the silver below the corrosion layer is consumed. This results in the formation of jalpaite and at a later stage of acanthite. The acanthite is found inside the corrosion layer at the boundaries of jalpaite grains and as individual grains between the jalpaite grains but also as a thin film on top of the corrosion layer. The corrosion process could be described as a sequence of 5 subsequent surface states with transitions between these states. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000384753800033 | Publication Date | 2016-09-20 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0947-8396 | ISBN | Additional Links | ||
Impact Factor | 1.455 | Times cited | 9 | Open Access | |
Notes | The authors are grateful for the financial support by the EU-FP7 Grant PANNA No. 282998 and for the opportunity to perform SR-XPS measurements at the NanoESCA beamline of the Elettra storage ring, under the approval of the advisory Committee (Proposal No. 20135164), as well as the opportunity to perform XANES measurements at the DUBBLE beamline of the ESRF storage ring (Proposal No. 26-01-990). The authors are grateful for the financial support by the STIMPRO Project FFB150215 of the University of Antwerp. Pieter Tack is funded by a Ph.D. Grant of the Agency for Innovation by Science and Technology (IWT). We would also like to thank Peter Van den Haute for the XRD measurements that were performed at the University of Ghent. | Approved | Most recent IF: 1.455 | ||
Call Number | EMAT @ emat @ | Serial | 4331 | ||
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Author | Schalm, O.; Anaf, W. | ||||
Title | Laminated altered layers in historical glass : density variations of silica nanoparticle random packings as explanation for the observed lamellae | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of non-crystalline solids | Abbreviated Journal | |
Volume | 442 | Issue | Pages | 1-16 | |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) | ||||
Abstract | One of the most striking but unexplained phenomena in the natural degradation of glass is the transformation of an almost colorless, transparent and homogeneous glass into a colored, opaque and heterogeneous degradation layer. In many cases, the degradation layer consists of numerous lamellae with a thickness between 0.1 and 10 pm. However, both internal structure and formation proess of laminated degradation layers remain unclear. In this paper, a model is proposed where we assume that transformed (degraded) glass consists of a random packing of nano-sized silica particles while the lamellae are the result of different packing densities. The model is able to connect the texture of numerous lamellae observed by several types of microscopic techniques with the structure at molecular level determined by means of chemical analysis. In addition, the model is able to explain numerous properties such as the parameters responsible for the contrast between lamellae. This contrast can be caused by differences in color, density, elemental composition, or surface roughness. (C) 2016 Elsevier B.V. All rights reserved. | ||||
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Language | Wos | 000375809800001 | Publication Date | 2016-04-05 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0022-3093 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:133634 | Serial | 8146 | ||
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Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Easily doped p-type, low hole effective mass, transparent oxides | Type | A1 Journal article | ||
Year | 2016 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 6 | Issue | 6 | Pages | 20446 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe. | ||||
Address | EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium | ||||
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Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000369568900001 | Publication Date | 2016-02-08 |
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Series Volume | Series Issue | Edition | |||
ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 55 | Open Access | |
Notes | We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government–department EWI. | Approved | Most recent IF: 4.259 | ||
Call Number | c:irua:131611 | Serial | 4036 | ||
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Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 120 | Issue | 120 | Pages | 085707 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage curve, the SLME is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency compared with the materials currently used as absorber layer. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000383913400074 | Publication Date | 2016-08-30 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 29 | Open Access | |
Notes | We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. | Approved | Most recent IF: 2.068 | ||
Call Number | c:irua:135089 | Serial | 4113 | ||
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Author | Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. | ||||
Title | DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces | Type | A1 Journal article | ||
Year | 2016 | Publication | ChemCatChem | Abbreviated Journal | Chemcatchem |
Volume | 8 | Issue | 8 | Pages | 1208-1217 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000373074900026 | Publication Date | 2016-02-26 | |
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ISSN | 1867-3880 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.803 | Times cited | 8 | Open Access | |
Notes | ; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; | Approved | Most recent IF: 4.803 | ||
Call Number | c:irua:133236 | Serial | 4070 | ||
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Author | Sankaran, K.J.; Hoang, D.Q.; Srinivasu, K.; Korneychuk, S.; Turner, S.; Drijkoningen, S.; Pobedinskas, P.; Verbeeck, J.; Leou, K.C.; Lin, I.N.; Haenen, K. | ||||
Title | Type | A1 Journal article | |||
Year | 2016 | Publication | Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
Volume | 213 | Issue | 10 | Pages | 2654-2661 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Utilization of Au and nanocrystalline diamond ( NCD) as interlayers noticeably modifies the microstructure and field electron emission ( FEE) properties of hexagonal boron nitride nanowalls ( hBNNWs) grown on Si substrates. The FEE properties of hBNNWs on Au could be turned on at a low turn-on field of 14.3V mu m(-1), attaining FEE current density of 2.58mAcm(-2) and life-time stability of 105 min. Transmission electron microscopy reveals that the Au-interlayer nucleates the hBN directly, preventing the formation of amorphous boron nitride ( aBN) in the interface, resulting in enhanced FEE properties. But Au forms as droplets on the Si substrate forming again aBN at the interface. Conversely, hBNNWs on NCD shows superior in life-time stability of 287 min although it possesses inferior FEE properties in terms of larger turn-on field and lower FEE current density as compared to that of hBNNWs-Au. The uniform and continuous NCD film on Si also circumvents the formation of aBN phases and allows hBN to grow directly on NCD. Incorporation of carbon in hBNNWs from the NCD-interlayer improves the conductivity of hBNNWs, which assists in transporting the electrons efficiently from NCD to hBNNWs that results in better field emission of electrons with high life-time stability. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000388321500017 | Publication Date | 2016-09-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1862-6300 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.775 | Times cited | 5 | Open Access | |
Notes | The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. K. J. Sankaran, P. Pobedinskas, and S. Turner are FWO Postdoctoral Fellows of the Research Foundations Flanders (FWO). | Approved | Most recent IF: 1.775 | ||
Call Number | UA @ lucian @ c:irua:144644UA @ admin @ c:irua:144644 | Serial | 4655 | ||
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Author | Sankaran, K.J.; Hoang, D.Q.; Kunuku, S.; Korneychuk, S.; Turner, S.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D' Haen, J.; Verbeeck, J.; Leou, K.-C.; Lin, I.-N.; Haenen, K. | ||||
Title | Enhanced optoelectronic performances of vertically aligned hexagonal boron nitride nanowalls-nanocrystalline diamond heterostructures | Type | A1 Journal article | ||
Year | 2016 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
Volume | 6 | Issue | 6 | Pages | 29444 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Field electron emission (FEE) properties of vertically aligned hexagonal boron nitride nanowalls (hBNNWs) grown on Si have been markedly enhanced through the use of nitrogen doped nanocrystalline diamond (nNCD) films as an interlayer. The FEE properties of hBNNWs-nNCD heterostructures show a low turn-on field of 15.2 V/mum, a high FEE current density of 1.48 mA/cm(2) and life-time up to a period of 248 min. These values are far superior to those for hBNNWs grown on Si substrates without the nNCD interlayer, which have a turn-on field of 46.6 V/mum with 0.21 mA/cm(2) FEE current density and life-time of 27 min. Cross-sectional TEM investigation reveals that the utilization of the diamond interlayer circumvented the formation of amorphous boron nitride prior to the growth of hexagonal boron nitride. Moreover, incorporation of carbon in hBNNWs improves the conductivity of hBNNWs. Such a unique combination of materials results in efficient electron transport crossing nNCD-to-hBNNWs interface and inside the hBNNWs that results in enhanced field emission of electrons. The prospective application of these materials is manifested by plasma illumination measurements with lower threshold voltage (370 V) and longer life-time, authorizing the role of hBNNWs-nNCD heterostructures in the enhancement of electron emission. | ||||
Address | IMOMEC, IMEC vzw, 3590 Diepenbeek, Belgium | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000379391000001 | Publication Date | 2016-07-12 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.259 | Times cited | 15 | Open Access | |
Notes | The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Project G.0456.12, G0044.13N and the Methusalem “NANO” network. Kamatchi Jothiramalingam Sankaran, Stuart Turner, and Paulius Pobedinskas are Postdoctoral Fellows of the Research Foundations Flanders (FWO). | Approved | Most recent IF: 4.259 | ||
Call Number | c:irua:134643 c:irua:134643UA @ admin @ c:irua:134643 | Serial | 4119 | ||
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Author | Sankaran, K.J.; Duc Quang Hoang; Korneychuk, S.; Kunuku, S.; Thomas, J.P.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D'Haen, J.; Verbeeck, J.; Leou, K.-C.; Leung, K.T.; Lin, I.-N.; Haenen, K. | ||||
Title | Hierarchical hexagonal boron nitride nanowall-diamond nanorod heterostructures with enhanced optoelectronic performance | Type | A1 Journal article | ||
Year | 2016 | Publication | RSC advances | Abbreviated Journal | Rsc Adv |
Volume | 6 | Issue | 93 | Pages | 90338-90346 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A superior field electron emission (FEE) source made from a hierarchical heterostructure, where two-dimensional hexagonal boron nitride (hBN) nanowalls were coated on one-dimensional diamond nanorods (DNRs), is fabricated using a simple and scalable method. FEE characteristics of hBN-DNR display a low turn-on field of 6.0 V mu m(-1), a high field enhancement factor of 5870 and a high life-time stability of 435 min. Such an enhancement in the FEE properties of hBN-DNR derives from the distinctive material combination, i.e., high aspect ratio of the heterostructure, good electron transport from the DNR to the hBN nanowalls and efficient field emission of electrons from the hBN nanowalls. The prospective application of these heterostructures is further evidenced by enhanced microplasma devices using hBN-DNR as a cathode, in which the threshold voltage was lowered to 350 V, affirming the role of hBN-DNR in the improvement of electron emission. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000385451800044 | Publication Date | 2016-09-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.108 | Times cited | 8 | Open Access | |
Notes | The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. KJ Sankaran, and P Pobedinskas are Postdoctoral Fellows of the Research Foundation-Flanders (FWO). | Approved | Most recent IF: 3.108 | ||
Call Number | UA @ lucian @ c:irua:144757UA @ admin @ c:irua:144757 | Serial | 4662 | ||
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Author | Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. | ||||
Title | Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 94 | Issue | 94 | Pages | 094424 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000383860700004 | Publication Date | 2016-09-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 3.836 | |||
Call Number | UA @ lucian @ c:irua:137122 | Serial | 4468 | ||
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Author | Sánchez-Iglesias, A.; Winckelmans, N.; Altantzis, T.; Bals, S.; Grzelczak, M.; Liz-Marzán, L.M. | ||||
Title | High-Yield Seeded Growth of Monodisperse Pentatwinned Gold Nanoparticles through Thermally Induced Seed Twinning | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of the American Chemical Society | Abbreviated Journal | J Am Chem Soc |
Volume | 139 | Issue | 139 | Pages | 107-110 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We show here that thermal treatment of small seeds results in extensive twinning and a subsequent drastic yield improvement (>85%) in the formation of pentatwinned nanoparticles, with pre-selected morphology (nanorods, bipyramids and decahedra) and aspect ratio. The “quality” of the seeds thus defines the yield of the obtained nanoparticles, which in the case of nanorods avoids the need for additives such as Ag+ ions. This modified seeded growth method also improves reproducibility, as the seeds can be stored for extended periods of time without compromising the quality of the final nanoparticles. Additionally, minor modification of the seeds with Pd allows their localization within the final particles, which opens new avenues toward mechanistic studies. All together, these results represent a paradigm shift in anisotropic gold nanoparticle synthesis. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000392036900025 | Publication Date | 2016-12-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0002-7863 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.858 | Times cited | 267 | Open Access | OpenAccess |
Notes | Financial support is acknowledged from the European Research Council through ERC Advanced Grant Plasmaquo and the ERC Starting Grant COLOURATOM. T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara | Approved | Most recent IF: 13.858 | ||
Call Number | EMAT @ emat @ c:irua:139018UA @ admin @ c:irua:139018 | Serial | 4339 | ||
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Author | Sahin, H.; Torun, E.; Bacaksiz, C.; Horzum, S.; Kang, J.; Senger, R.T.; Peeters, F.M. | ||||
Title | Computing optical properties of ultra-thin crystals | Type | A1 Journal article | ||
Year | 2016 | Publication | Wiley Interdisciplinary Reviews: Computational Molecular Science | Abbreviated Journal | Wires Comput Mol Sci |
Volume | 6 | Issue | 6 | Pages | 351-368 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2 , MoSe2, WS2, WSe2, h-AlN, h-BN, fluorographene, and graphane). Ultra-thin crystals are atomically thick-layered crystals that have unique properties which differ from their 3D counterpart. Because of the difficulties in the synthesis of few-atom-thick crystal structures, which are thought to be the main building blocks of future nanotechnology, reliable theoretical predictions of their electronic, vibrational, and optical properties are of great importance. Recent studies revealed the reliable predictive power of existing theoretical approaches based on density functional theory. (C) 2016 John Wiley & Sons, Ltd WIREs Comput Mol Sci 2016, 6:351-368. doi: 10.1002/wcms.1252 For further resources related to this article, please visit the . | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000379267300002 | Publication Date | 2016-02-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1759-0876 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 14.016 | Times cited | 14 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. J.K. is supported by a FWO Pegasus short Marie Curie Fellowship. ; | Approved | Most recent IF: 14.016 | ||
Call Number | UA @ lucian @ c:irua:134649 | Serial | 4155 | ||
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Author | Ryabova, A.S.; Bonnefont, A.; Zagrebin, P.; Poux, T.; Sena, R.P.; Hadermann, J.; Abakumov, A.M.; Kerangueven, G.; Istomin, S.Y.; Antipov, E.V.; Tsirlina, G.A.; Savinova, E.R. | ||||
Title | Study of hydrogen peroxide reactions on manganese oxides as a tool to decode the oxygen reduction reaction mechanism | Type | A1 Journal article | ||
Year | 2016 | Publication | ChemElectroChem | Abbreviated Journal | Chemelectrochem |
Volume | 3 | Issue | 3 | Pages | 1667-1677 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Hydrogen peroxide has been detected as a reaction intermediate in the electrochemical oxygen reduction reaction (ORR) on transition-metal oxides and other electrode materials. In this work, we studied the electrocatalytic and catalytic reactions of hydrogen peroxide on a set of Mn oxides, Mn2O3, MnOOH, LaMnO3, MnO2, and Mn3O4, that adopt different crystal structures to shed light on the mechanism of the ORR on these materials. We then combined experiment with kinetic modeling with the objective to correlate the differences in the ORR activity to the kinetics of the elementary reaction steps, and we uncovered the importance of structural and compositional factors in the catalytic activity of the Mn oxides. We concluded that the exceptional activity of Mn2O3 in the ORR is due to its high catalytic activity both in the reduction of oxygen to hydrogen peroxide and in the decomposition of the latter, and furthermore, we proposed a tentative link between crystal structure and reactivity. | ||||
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Corporate Author | Thesis | ||||
Publisher | Wiley | Place of Publication | Place of publication unknown | Editor | |
Language | Wos | 000388377200019 | Publication Date | 2016-07-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2196-0216 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.136 | Times cited | 20 | Open Access | |
Notes | Approved | Most recent IF: 4.136 | |||
Call Number | UA @ lucian @ c:irua:139202 | Serial | 4449 | ||
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Author | Rozova, M.G.; Grigoriev, V.V.; Bobrikov, I.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Antipov, E.V.; Tsirlin, A.A.; Abakumov, A.M. | ||||
Title | Synthesis, structure and magnetic ordering of the mullite-type Bi2Fe4-xCrxO9 solid solutions with a frustrated pentagonal Cairo lattice | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | Dalton T |
Volume | 45 | Issue | 45 | Pages | 1192-1200 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Highly homogeneous mullite-type solid solutions Bi2Fe4-xCrxO9 (x = 0.5, 1, 1.2) were synthesized using a soft chemistry technique followed by a solid-state reaction in Ar. The crystal structure of Bi2Fe3CrO9 was investigated using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy (S.G. Pbam, a = 7.95579(9) angstrom , b = 8.39145(9) angstrom, c = 5.98242(7) angstrom, R-F(X-ray) = 0.022, R-F(neutron) = 0.057). The ab planes in the structure are tessellated with distorted pentagonal loops built up by three tetrahedrally coordinated Fe sites and two octahedrally coordinated Fe/Cr sites, linked together in the ab plane by corner-sharing forming a pentagonal Cairo lattice. Magnetic susceptibility measurements and powder neutron diffraction show that the compounds order antiferromagnetically (AFM) with the Neel temperatures decreasing upon increasing the Cr content from T-N similar to 250 K for x = 0 to T-N similar to 155 K for x = 1.2. The magnetic structure of Bi2Fe3CrO9 at T = 30 K is characterized by a propagation vector k = (1/2,1/2,1/2). The tetrahedrally coordinated Fe cations form singlet pairs within dimers of corner-sharing tetrahedra, but spins on the neighboring dimers are nearly orthogonal. The octahedrally coordinated (Fe, Cr) cations form antiferromagnetic up-up-down-down chains along c, while the spin arrangement in the ab plane is nearly orthogonal between nearest neighbors and collinear between second neighbors. The resulting magnetic structure is remarkably different from the one in pure Bi2Fe4O9 and features several types of spin correlations even on crystallographically equivalent exchange that may be caused by the simultaneous presence of Fe and Cr on the octahedral site. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000367614700041 | Publication Date | 2015-11-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0300-9246; 1477-9226; 1472-7773 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.029 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:131095 | Serial | 4257 | ||
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Author | Roy, P.; Torun, E.; de Groot, R.A. | ||||
Title | Effect of doping and elastic properties in (Mn,Fe)2(Si,P) | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 93 | Issue | 93 | Pages | 094110 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000372712100001 | Publication Date | 2016-03-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 9 | Open Access | |
Notes | ; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ lucian @ c:irua:133192 | Serial | 4164 | ||
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Author | Roesler, C.; Aijaz, A.; Turner, S.; Filippousi, M.; Shahabi, A.; Xia, W.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. | ||||
Title | Hollow Zn/Co Zeolitic Imidazolate Framework (ZIF) and Yolk-Shell Metal@Zn/Co ZIF nanostructures | Type | A1 Journal article | ||
Year | 2016 | Publication | Chemistry: a European journal | Abbreviated Journal | Chem-Eur J |
Volume | 22 | Issue | 22 | Pages | 3304-3311 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Metal-organic frameworks (MOFs) feature a great possibility for a broad spectrum of applications. Hollow MOF structures with tunable porosity and multifunctionality at the nanoscale with beneficial properties are desired as hosts for catalytically active species. Herein, we demonstrate the formation of well-defined hollow Zn/Co-based zeolitic imidazolate frameworks (ZIFs) by use of epitaxial growth of Zn-MOF (ZIF-8) on preformed Co-MOF (ZIF-67) nanocrystals that involve in situ self-sacrifice/excavation of the Co-MOF. Moreover, any type of metal nanoparticles can be accommodated in Zn/Co-ZIF shells to generate yolk-shell metal@ZIF structures. Transmission electron microscopy and tomography studies revealed the inclusion of these nanoparticles within hollow Zn/Co-ZIF with dominance of the Zn-MOF as shell. Our findings lead to a generalization of such hollow systems that are working effectively to other types of ZIFs. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000371419200001 | Publication Date | 2016-01-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0947-6539 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.317 | Times cited | 43 | Open Access | |
Notes | Approved | Most recent IF: 5.317 | |||
Call Number | UA @ lucian @ c:irua:132347 | Serial | 4192 | ||
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Author | Rodal-Cedeira, S.; Montes-García, V.; Polavarapu, L.; Solís, D.M.; Heidari, H.; La Porta, A.; Angiola, M.; Martucci, A.; Taboada, J.M.; Obelleiro, F.; Bals, S.; Pérez-Juste, J.; Pastoriza-Santos, I. | ||||
Title | Plasmonic Au@Pd Nanorods with Boosted Refractive Index Susceptibility and SERS Efficiency: A Multifunctional Platform for Hydrogen Sensing and Monitoring of Catalytic Reactions | Type | A1 Journal article | ||
Year | 2016 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 28 | Issue | 28 | Pages | 9169-9180 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Palladium nanoparticles (NPs) have received tremendous attention over the years due to their high catalytic activity for various chemical reactions. However, unlike other noble metal nanoparticles such as Au and Ag NPs, they exhibit poor plasmonic properties with broad extinction spectra and less scattering efficiency, and thus limiting their applications in the field of plasmonics. Therefore, it has been challenging to integrate tunable and strong plasmonic properties into catalytic Pd nanoparticles. Here we show that plasmonic Au@Pd nanorods (NRs) with relatively narrow and remarkably tunable optical responses in the NIR region can be obtained by directional growth of Pd on penta-twinned Au NR seeds. We found the presence of bromide ions facilitates the stabilization of facets for the directional growth of Pd shell to obtain Au@Pd nanorods (NR) with controlled length scales. Interestingly, it turns out the Au NR supported Pd NRs exhibit much narrow extinction compared to pure Pd NRs, which makes them suitable for plasmonic sensing applications. Moreover, these nanostructures display, to the best of our knowledge, one of the highest ensemble refractive index sensitivity values reported to date (1067 nm per refractive index unit, RIU). Additionally, we showed the application of such plasmonic Au@Pd NRs for localized surface plasmon resonance (LSPR)-based sensing of hydrogen both in solution as well as on substrate. Finally, we demonstrate the integration of excellent plasmonic properties in catalytic palladium enables the in situ monitoring of a reaction progress by surface-enhanced Raman scattering. We postulate the proposed approach to boost the plasmonic properties of Pd nanoparticles will ignite the design of complex shaped plasmonic Pd NPs to be used in various plasmonic applications such as sensing and in situ monitoring of various chemical reactions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000391080900036 | Publication Date | 2016-12-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 80 | Open Access | OpenAccess |
Notes | Funding from Spanish Ministerio de Economía y Competitividad (Grants MAT2013-45168-R and MAT2016-77809-R) is gratefully acknowledge. A.L.P. and S.B. acknowledge support by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). L. P. acknowledges the financial support from by the Alexander von Humboldt-Stiftung. V. M.-G. acknowledges the financial support from FPU scholarship from the Spanish MINECO. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara | Approved | Most recent IF: 9.466 | ||
Call Number | EMAT @ emat @ c:irua:139513 | Serial | 4344 | ||
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Author | Rizzo, F.; Augieri, A.; Angrisani Armenio, A.; Galluzzi, V.; Mancini, A.; Pinto, V.; Rufoloni, A.; Vannozzi, A.; Bianchetti, M.; Kursumovic, A.; MacManus-Driscoll, J.L.; Meledin, A.; Van Tendeloo, G.; Celentano, G. | ||||
Title | Enhanced 77K vortex-pinning in YBa2Cu3O7−x films with Ba2YTaO6 and mixed Ba2YTaO6 + Ba2YNbO6 nano-columnar inclusions with irreversibility field to 11T | Type | A1 Journal article | ||
Year | 2016 | Publication | APL materials | Abbreviated Journal | Apl Mater |
Volume | 4 | Issue | 4 | Pages | 061101 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Pulsed laser deposited thin YBa2Cu3O7−x (YBCO) films with pinning additions of 5at.% Ba2YTaO6 (BYTO) were compared to films with 2.5at.% Ba2YTaO6 + 2.5at.% Ba2YNbO6 (BYNTO) additions. Excellent magnetic flux-pinning at 77 K was obtained with remarkably high irreversibility fields greater than 10T (YBCO-BYTO) and 11T (YBCO-BYNTO), representing the highest ever achieved values in YBCO films. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000379042400002 | Publication Date | 2016-06-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2166-532X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.335 | Times cited | 19 | Open Access | |
Notes | This work was financially supported by EUROTAPES, a collaborative project funded by the European Commission’s Seventh Framework Program (FP7 / 2007-2013) under Grant Agreement no. 280432 | Approved | Most recent IF: 4.335 | ||
Call Number | c:irua:133785 | Serial | 4077 | ||
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Author | Ricciardi, P.; Legrand, S.; Bertolotti, G.; Janssens, K. | ||||
Title | Macro X-ray fluorescence (MA-XRF) scanning of illuminated manuscript fragments: potentialities and challenges | Type | A1 Journal article | ||
Year | 2016 | Publication | Microchemical journal T2 – TECHNART Conference, APR 27-30, 2015, Catania, ITALY | Abbreviated Journal | Microchem J |
Volume | 124 | Issue | Pages | 785-791 | |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | Macro X-ray fluorescence scanning (MA-XRF) is gradually becoming an established technique for the non-invasive analytical investigation of painted surfaces. This paper discusses some of the benefits and limitations of employing MA-XRF for the study of manuscript illuminations. Art historical research on this type of artefacts that is based on scientific measurements is often limited by the fact that usually no sampling can take place. Hence there is a need for non-invasive analytical tools that make it possible to conduct systematic investigations. As a representative example of this type of objects, a 15th century Italian manuscript fragment from the collection of the Fitzwilliam Museum in Cambridge (UK) is investigated. The aims of the study were to gain insight into the materials and techniques employed by Renaissance illuminators and to help answer specific questions regarding the fragment's authorship and geographic origin. The complementarity and advantages of MA-XRF mapping versus site-specific analyses are discussed. For this purpose, MA-XRF data are evaluated and compared with the results of other analytical techniques. The interpretation of the elemental maps is discussed along with the challenges faced during the analysis. (C) 2015 Elsevier B.V. All rights reserved. | ||||
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Language | Wos | 000367755600096 | Publication Date | 2015-10-27 | |
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ISSN | 0026-265x; 0026-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.034 | Times cited | 24 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 3.034 | ||
Call Number | UA @ admin @ c:irua:144767 | Serial | 5698 | ||
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Author | Rezaei, M.; Seuntjens, P.; Shahidi, R.; Joris, I.; Boenne, W.; Al-Barri, B.; Cornelis, W. | ||||
Title | The relevance of in-situ and laboratory characterization of sandy soil hydraulic properties for soil water simulations | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of hydrology | Abbreviated Journal | |
Volume | 534 | Issue | Pages | 251-265 | |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Field water flow processes can be precisely delineated with proper sets of soil hydraulic properties derived from in situ and/or laboratory experiments. In this study we analyzed and compared soil hydraulic properties obtained by traditional laboratory experiments and inverse optimization tension infiltrometer data along the vertical direction within two typical Podzol profiles with sand texture in a potato field. The main goal was to identify proper sets of hydraulic parameters and to evaluate their relevance on hydrological model performance for irrigation management purposes. Tension disc infiltration experiments were carried out at four and five different depths for both profiles at consecutive negative pressure heads of 12, 6, 3 and 0.1 cm. At the same locations and depths undisturbed samples were taken to determine Mualem-van Genuchten (MVG) hydraulic parameters (theta(r), residual water content, theta(s), saturated water content, alpha and n, shape parameters and K-ls, saturated hydraulic conductivity) in the laboratory. Results demonstrated horizontal differences and vertical variability of hydraulic properties. The tension disc infiltration data fitted well in inverse modeling using Hydrus 2D/3D in combination with final water content at the end of the experiment, theta(f). Four MVG parameters (theta(s), alpha, n and field saturated hydraulic conductivity K-fs) were estimated (theta(r) set to zero), with estimated K-ls and alpha values being relatively similar to values from Wooding's solution which used as initial value and estimated theta(s) corresponded to (effective) field saturated water content, theta(f). The laboratory measurement of K-ls yielded 2-30 times higher values than the field method K-fs from top to subsoil layers, while there was a significant correlation between both K-s values (r = 0.75). We found significant differences of MVG parameters theta(s), n and alpha values between laboratory and field measurements, but again a significant correlation was observed between laboratory and field MVG parameters namely K-s, n, theta(s) (r >= 0.59). Assessment of the parameter relevance in 1-D model simulations, illustrated that the model over predicted and under predicted top soil-water content using laboratory and field experiments data sets respectively. The field MVG parameter data set resulted in better agreement to observed soil-water content as compared to the laboratory data set at nodes 10 and 20 cm. However, better simulation results were achieved using the laboratory data set at 30-60 cm depths. Results of our study do not confirm whether laboratory or field experiments data sets are most appropriate to predict soil water fluctuations in a complete soil profile, while field experiments are preferred in many studies. (C) 2016 Elsevier B.V. All rights reserved. | ||||
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Language | Wos | 000371940900022 | Publication Date | 2016-01-11 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0022-1694 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:133161 | Serial | 8657 | ||
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Author | Rezaei, M.; Seuntjens, P.; Joris, I.; Boenne, W.; Van Hoey, S.; Campling, P.; Cornelis, W.M. | ||||
Title | Sensitivity of water stress in a two-layered sandy grassland soil to variations in groundwater depth and soil hydraulic parameters | Type | A1 Journal article | ||
Year | 2016 | Publication | Hydrology and earth system sciences | Abbreviated Journal | |
Volume | 20 | Issue | 1 | Pages | 487-503 |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Monitoring and modelling tools may improve irrigation strategies in precision agriculture. We used non-invasive soil moisture monitoring, a crop growth and a soil hydrological model to predict soil water content fluctuations and crop yield in a heterogeneous sandy grassland soil under supplementary irrigation. The sensitivity of the soil hydrological model to hydraulic parameters, water stress, crop yield and lower boundary conditions was assessed after integrating models. Free drainage and incremental constant head conditions were implemented in a lower boundary sensitivity analysis. A time-dependent sensitivity analysis of the hydraulic parameters showed that changes in soil water content are mainly affected by the soil saturated hydraulic conductivity K-s and the Mualem-van Genuchten retention curve shape parameters n and alpha. Results further showed that different parameter optimization strategies (two-, three-, four- or six-parameter optimizations) did not affect the calculated water stress and water content as significantly as does the bottom boundary. In this case, a two-parameter scenario, where K-s was optimized for each layer under the condition of a constant groundwater depth at 135-140 cm, performed best. A larger yield reduction, and a larger number and longer duration of stress conditions occurred in the free drainage condition as compared to constant boundary conditions. Numerical results showed that optimal irrigation scheduling using the aforementioned water stress calculations can save up to 12-22 % irrigation water as compared to the current irrigation regime. This resulted in a yield increase of 4.5-6.5 %, simulated by the crop growth model. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000369668400028 | Publication Date | 2016-01-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1027-5606; 1607-7938 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:132259 | Serial | 8514 | ||
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Author | Rezaei, M.; Saey, T.; Seuntjens, P.; Joris, I.; Boenne, W.; Van Meirvenne, M.; Cornelis, W. | ||||
Title | Predicting saturated hydraulic conductivity in a sandy grassland using proximally sensed apparent electrical conductivity | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of applied geophysics | Abbreviated Journal | |
Volume | 126 | Issue | Pages | 35-41 | |
Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | Finding a correspondence between soil hydraulic properties, such as saturated hydraulic conductivity (Ks) and apparent electrical conductivity (ECa) as an easily measurable parameter, may be a way forward to estimate the spatial distribution of hydraulic properties at the field scale. In this study, the spatial distributions of Ks, of soil ECa measured by a DUALEM-21S sensor and of soil physical properties were investigated in a sandy grassland. To predict field scale Ks, the statistical relationship between co-located soil Ks, and EMI-ECa was evaluated. Results demonstrated the large spatial variability of all studied properties with Ks being the most variable one (CV = 86.21%) followed by ECa (CV >= 53.77%). A significant negative correlation was found between In-transformed Ks and ECa (r = 0.83; P <= 0.01) at two depths of exploration (0-50 and 0-100 cm). This site specific relation between In Ks and ECa was used to predict saturated hydraulic conductivity over 0-50 cm depth for the whole field. The empirical relation was validated using an independent dataset of measured Ks. The statistical results demonstrate the robustness of this empirical relation with mean estimation error MEE = 0.46 (cm h(-1)), root-mean-square estimation errors RMSEE = 0.74 (cm h(-1)), coefficient of determination r(2) = 0.67 and coefficient of model efficiency Ce = 0.64. The relationship was then used to produce a detailed map of Ks for the whole field. The result will allow model predictions of spatially distributed water content in view of irrigation management. (C) 2016 Elsevier B.V. All rights reserved. | ||||
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Language | Wos | 000371361200004 | Publication Date | 2016-01-17 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0926-9851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:132349 | Serial | 8403 | ||
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Author | Ren, X.-N.; Wu, L.; Jin, J.; Liu, J.; Hu, Z.-Y.; Li, Y.; Hasan, T.; Yang, X.-Y.; Van Tendeloo, G.; Su, B.-L. | ||||
Title | 3D interconnected hierarchically macro-mesoporous TiO2networks optimized by biomolecular self-assembly for high performance lithium ion batteries | Type | A1 Journal article | ||
Year | 2016 | Publication | RSC advances | Abbreviated Journal | Rsc Adv |
Volume | 6 | Issue | 6 | Pages | 26856-26862 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Biomolecular self-assembly is an effective synthesis strategy for materials fabrication with unique structural complexity and properties. For the first time, we intergrate inner-particle mesoporosity in a three-dimensional (3D) interconnected macroporous TiO2 structure via the mediation of biomolecular self-assembly of the lipids and proteins from rape pollen coats and P123 to optimize the structure for high performance lithium storage. Benefitting from the hierarchically 3D interconnected macro-mesoporous structure with high surface area, small nanocrystallites and good electrolyte permeation, such unique porous structure demonstrates superior electrochemical performance, with high initial coulombic efficiency (94.4% at 1C) and a reversible discharge capacity of 161, 145, 127 and 97 mA h g-1 at 2, 5, 10 and 20C for 1000 cycles, with 79.3%, 89.9%, 90.1% and 87.4% capacity retention, respectively. Using SEM, TEM and HRTEM observations on the TiO2 materials before and after cycling, we verify that the inner-particle mesoporosity and the Li2Ti2O4 nanocrystallites formed during the cycling process in interconnected macroporous structure largely enhance the cycle life and rate performance. Our demonstration here offers opportunities towards developing and optimizing hierarchically porous structures for energy storage applications via biomolecular self-assembly. | ||||
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Language | Wos | 000372253700043 | Publication Date | 2016-03-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 2046-2069 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.108 | Times cited | 16 | Open Access | |
Notes | G. Van Tendeloo and Z. Y. Hu acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483).; esteem2_jra4 | Approved | Most recent IF: 3.108 | ||
Call Number | c:irua:131915 c:irua:131915 c:irua:131915 | Serial | 4022 | ||
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Author | Reguera, J.; Jiménez de Aberasturi, D.; Naomi Winckelmans, N.; Langer, J.; Bals, S.; Liz-Marzan, L.M. | ||||
Title | Synthesis of Janus plasmonic-magnetic, star-sphere nanoparticles, and their application in SERS detection | Type | A1 Journal article | ||
Year | 2016 | Publication | Faraday discussions | Abbreviated Journal | Faraday Discuss |
Volume | 191 | Issue | 191 | Pages | 47-59 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Multicomponent nanoparticles are of particular interest due to a unique combination of properties at the nanoscale, which make them suitable for a wide variety of applications. Among them, Janus nanoparticles, presenting two distinct surface regions, can lead to specific interactions with interfaces, biomolecules, membranes etc. We report the synthesis of Janus nanoparticles comprising iron oxide nanospheres and gold nanostars, through two consecutive seed-mediated-growth steps. Electron tomography combining HAADF-STEM and EDX mapping has been performed to evaluate the spatial distribution of the two components of the nanoparticle, showing their clear separation in a Janus morphology. Additionally, SERS measurements assisted by magnetic separation were carried out to assess the application of combined plasmonic and magnetic properties for sensing. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000385257300003 | Publication Date | 2016-03-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1359-6640 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.588 | Times cited | 53 | Open Access | OpenAccess |
Notes | This work has been funded by the European Research Council (ERC Advanced Grant #267867, Plasmaquo). N.W. and S.B. acknowledge funding by the European Research Council (ERC Starting Grant #335078, Colouratom).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); | Approved | Most recent IF: 3.588 | ||
Call Number | c:irua:132891 | Serial | 4060 | ||
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