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Author Li, K.; Idrissi, H.; Sha, G.; Song, M.; Lu, J.; Shi, H.; Wang, W.; Ringer, S.P.; Du, Y.; Schryvers, D.
  Title Quantitative measurement for the microstructural parameters of nano-precipitates in Al-Mg-Si-Cu alloys Type A1 Journal article
  Year 2016 Publication Materials characterization Abbreviated Journal Mater Charact
  Volume 118 Issue 118 Pages 352-362
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Size, number density and volume fraction of nano-precipitates are important microstructural parameters controlling the strengthening of materials. In this work a widely accessible, convenient, moderately time efficient method with acceptable accuracy and precision has been provided for measurement of volume fraction of nano-precipitates in crystalline materials. The method is based on the traditional but highly accurate technique of measuring foil thickness via convergent beam electron diffraction. A new equation is proposed and verified with the aid of 3-dimensional atom probe (3DAP) analysis, to compensate for the additional error resulted from the hardly distinguishable contrast of too short incomplete precipitates cut by the foil surface. The method can be performed on a regular foil specimen with a modem LaB6 or field-emission-gun transmission electron microscope. Precisions around +/- 16% have been obtained for precipitate volume fractions of needle-like beta ''/C and Q precipitates in an aged Al-Mg-Si-Cu alloy. The measured number density is dose to that directly obtained using 3DAP analysis by a misfit of 45%, and the estimated precision for number density measurement is about +/- 11%. The limitations of the method are also discussed.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000383292000042 Publication Date 2016-06-07
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.714 Times cited 9 Open Access
  Notes This work is financially supported by National Natural Science Foundation of China (51501230 and 51531009) and Postdoctoral Science Foundation of Central South University (502042057). H.I. acknowledges the IAP program of the Belgian State Federal Office for Scientific, Technical and Cultural Affairs under Contract No. P7/21 and FWO project G.0576.09N. Approved Most recent IF: 2.714
  Call Number EMAT @ emat @ c:irua:137171 Serial 4334
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Author Bekaert, J.; Vercauteren, S.; Aperis, A.; Komendová, L.; Prozorov, R.; Partoens, B.; Milošević, M.V.
  Title Anisotropic type-I superconductivity and anomalous superfluid density in OsB2 Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 144506
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length

scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different

Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the

found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations

to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter κ—a rare

property among compound materials. We show that the found coherence length and penetration depth corroborate

the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using

anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but

anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional

behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals

that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed

solely to a two-gap nature of superconductivity.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000385622500009 Publication Date 2016-10-12
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited 19 Open Access
  Notes Fonds Wetenschappelijk Onderzoek; European Cooperation in Science and Technology, MP1201 ; Vetenskapsrådet; Approved Most recent IF: 3.836
  Call Number CMT @ cmt @ c:irua:139020 Serial 4338
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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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  Publisher Place of Publication Editor
  Language Wos 000392036900025 Publication Date 2016-12-29
  Series Editor Series Title Abbreviated Series Title (down)
  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 Garzia Trulli, M.; Claes, N.; Pype, J.; Bals, S.; Baert, K.; Terryn, H.; Sardella, E.; Favia, P.; Vanhulsel, A.
  Title Deposition of aminosilane coatings on porous Al2O3microspheres by means of dielectric barrier discharges Type A1 Journal article
  Year 2017 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
  Volume 14 Issue 14 Pages 1600211
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
  Abstract Advances in the synthesis of porous microspheres and in their functionalization are increasing the interest in applications of alumina. This paper deals with coatings plasma deposited from 3-aminopropyltriethoxysilane by means of dielectric barrier discharges on alumina porous microspheres, shaped by a vibrational droplet coagulation technique. Aims of the work are the functionalization of the particles with active amino groups, as well as the evaluation of their surface coverage and of the penetration of the coatings into their pores. A multi-diagnostic approach was used for the chemical/morphological characterization of the particles. It was found that 5 min exposure to plasma discharges promotes the deposition of homogeneous coatings onto the microspheres and within their pores, down to 1 μm.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000410773200003 Publication Date 2017-01-05
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.846 Times cited 8 Open Access OpenAccess
  Notes The technical assistance of the VITO staff (Materials Dpt.) is gratefully acknowledged, especially D. Havermans, E. Van Hoof, R. Kemps (SEM-EDX), and A. De Wilde (Hg Porosimetry). Drs. S. Mullens and G. Scheltjens are kindly acknowledged for constructive discussions. Strategic Initiative Materials in Flanders (SIM) is gratefully acknowledged for its financial support. This research was carried out in the framework of the SIM-TRAP program (Tools for rational processing of nano-particles: controlling and tailoring nanoparticle based or nanomodified particle based materials). N. Claes and S. Bals acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). (ROMEO:white; preprint:; postprint:restricted ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 2.846
  Call Number EMAT @ emat @ c:irua:139511UA @ admin @ c:irua:139511 Serial 4342
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Author Shirazi, M.; Neyts, E.C.; Bogaerts, A.
  Title DFT study of Ni-catalyzed plasma dry reforming of methane Type A1 Journal article
  Year 2017 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
  Volume 205 Issue 205 Pages 605-614
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000393931000063 Publication Date 2017-01-05
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.446 Times cited 26 Open Access OpenAccess
  Notes Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish Approved Most recent IF: 9.446
  Call Number PLASMANT @ plasmant @ c:irua:139514 Serial 4343
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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 (down)
  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 Ackerman, M.L.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.; Singh, S.
  Title Anomalous dynamical behavior of freestanding graphene membranes Type A1 Journal article
  Year 2016 Publication Physical review letters Abbreviated Journal Phys Rev Lett
  Volume 117 Issue 117 Pages 126801
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We report subnanometer, high-bandwidth measurements of the out-of-plane (vertical) motion of atoms in freestanding graphene using scanning tunneling microscopy. By tracking the vertical position over a long time period, a 1000-fold increase in the ability to measure space-time dynamics of atomically thin membranes is achieved over the current state-of-the-art imaging technologies. We observe that the vertical motion of a graphene membrane exhibits rare long-scale excursions characterized by both anomalous mean-squared displacements and Cauchy-Lorentz power law jump distributions.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000383171800010 Publication Date 2016-09-13
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.462 Times cited 46 Open Access
  Notes ; The authors thank Theodore L. Einstein, Michael F. Shlesinger, and Woodrow L. Shew for their careful reading of the manuscript and insightful comments. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. P. M. T. was supported by the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. M.N.-A. was supported by Iran Science Elites Federation (ISEF) under Grant No. 11/66332. ; Approved Most recent IF: 8.462
  Call Number UA @ lucian @ c:irua:137125 Serial 4347
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Author Moldovan, D.; Peeters, F.M.
  Title Atomic Collapse in Graphene Type P1 Proceeding
  Year 2016 Publication Nanomaterials For Security Abbreviated Journal
  Volume Issue Pages 3-17
  Keywords P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract When the charge Z of an atom exceeds the critical value of 170, it will undergo a process called atomic collapse which triggers the spontaneous creation of electron-positron pairs. The high charge requirements have prevented the observation of this phenomenon with real atomic nuclei. However, thanks to the relativistic nature of the carriers in graphene, the same physics is accessible at a much lower scale. The atomic collapse analogue in graphene is realized using artificial nuclei which can be created via the deposition of impurities on the surface of graphene or using charged vacancies. These supercritically charged artificial nuclei trap electrons in a sequence of quasi-bound states which can be observed experimentally as resonances in the local density of states.
  Address
  Corporate Author Thesis
  Publisher Springer Place of Publication Dordrecht Editor
  Language Wos 000386506200001 Publication Date 2016-07-20
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 978-94-017-7593-9; 978-94-017-7591-5 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited 3 Open Access
  Notes ; ; Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:138237 Serial 4348
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Author Sobrino Fernández, M.
  Title Confinement induced assembly of anisotropic particles : patchy colloids and water molecules Type Doctoral thesis
  Year 2016 Publication Abbreviated Journal
  Volume Issue Pages
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Antwerpen Editor
  Language Wos Publication Date
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN ISBN Additional Links UA library record
  Impact Factor Times cited Open Access
  Notes Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:135841 Serial 4349
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Author Kiymaz, D.; Yagmurcukardes, M.; Tomak, A.; Sahin, H.; Senger, R.T.; Peeters, F.M.; Zareie, H.M.; Zafer, C.
  Title Controlled growth mechanism of poly (3-hexylthiophene) nanowires Type A1 Journal article
  Year 2016 Publication Nanotechnology Abbreviated Journal Nanotechnology
  Volume 27 Issue 27 Pages 455604
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Synthesis of 1D-polymer nanowires by a self-assembly method using marginal solvents is an attractive technique. While the formation mechanism is poorly understood, this method is essential in order to control the growth of nanowires. Here we visualized the time-dependent assembly of poly (3-hexyl-thiophene-2,5-diyl) (P3HT) nanowires by atomic force microscopy and scanning tunneling microscopy. The assembly of P3HT nanowires was carried out at room temperature by mixing cyclohexanone (CHN), as a poor solvent, with polymer solution in 1,2-dichlorobenzene (DCB). Both pi-pi stacking and planarization, obtained at the mix volume ratio of P3HT (in DCB):CHN (10:7), were considered during the investigation. We find that the length of nanowires was determined by the ordering of polymers in the polymer repetition direction. Additionally, our density functional theory calculations revealed that the presence of DCB and CHN molecules that stabilize the structural distortions due to tail group of polymers was essential for the core-wire formation.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Bristol Editor
  Language Wos 000386132600003 Publication Date 2016-10-11
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.44 Times cited 24 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, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. HS is supported by a FWO Pegasus-Long Marie Curie Fellowship. HS and RTS acknowledge support from TUBITAK through Project No. 114F397. Also, DA is supported by the Scientific Research Project Fund of Ege University (Project Nr: 12GEE011). ; Approved Most recent IF: 3.44
  Call Number UA @ lucian @ c:irua:138159 Serial 4350
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Author De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B.
  Title Correlation and current anomalies in helical quantum dots Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 155111
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000385242200001 Publication Date 2016-10-07
  Series Editor Series Title Abbreviated Series Title (down)
  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 3 Open Access
  Notes ; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:137234 Serial 4351
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Author Mirzakhani, M.; Zarenia, M.; da Costa, D.R.; Ketabi, S.A.; Peeters, F.M.
  Title Energy levels of ABC-stacked trilayer graphene quantum dots with infinite-mass boundary conditions Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 165423
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using the continuum model, we investigate the confined states and the corresponding wave functions of ABC-stacked trilayer graphene (TLG) quantum dots (QDs). First, a general infinite-mass boundary condition is derived and applied to calculate the electron and hole energy levels of a circular QD in both the absence and presence of a perpendicular magnetic field. Our analytical results for the energy spectra agree with those obtained by using the tight-binding model, where a TLG QD is surrounded by a staggered potential. Our findings show that (i) the energy spectrum exhibits intervalley symmetry E-K(e)(m) = -E-K'(h)(m) for the electron (e) and hole (h) states, where m is the angular momentum quantum number, (ii) the zero-energy Landau level (LL) is formed by the magnetic states with m <= 0 for both Dirac valleys, that is different from monolayer and bilayer graphene QD with infinite-mass potential in which only one of the cones contributes, and (iii) groups of three quantum Hall edge states in the tight-binding magnetic spectrum approach the zero LL, which results from the layer symmetry in TLG QDs.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000386168000011 Publication Date 2016-10-19
  Series Editor Series Title Abbreviated Series Title (down)
  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 was supported by the Flemish Science Foundation (FWO-Vl), the Brazilian Council for Research (CNPq), the Science without Borders program, PRONEX/FUNCAP, and CAPES foundation. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:138174 Serial 4353
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Author Stosic, D.; Stosic, D.; Ludermir, T.; Stosic, B.; Milošević, M.V.
  Title GPU-advanced 3D electromagnetic simulations of superconductors in the Ginzburg-Landau formalism Type A1 Journal article
  Year 2016 Publication Journal of computational physics Abbreviated Journal J Comput Phys
  Volume 322 Issue 322 Pages 183-198
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Ginzburg-Landau theory is one of the most powerful phenomenological theories in physics, with particular predictive value in superconductivity. The formalism solves coupled nonlinear differential equations for both the electronic and magnetic responsiveness of a given superconductor to external electromagnetic excitations. With order parameter varying on the short scale of the coherence length, and the magnetic field being long-range, the numerical handling of 3D simulations becomes extremely challenging and time-consuming for realistic samples. Here we show precisely how one can employ graphics-processing units (GPUs) for this type of calculations, and obtain physics answers of interest in a reasonable time-frame – with speedup of over 100x compared to best available CPU implementations of the theory on a 2563grid. (C) 2016 Elsevier Inc. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York Editor
  Language Wos 000381585100010 Publication Date 2016-06-28
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0021-9991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.744 Times cited 4 Open Access
  Notes ; This work was supported through research grants from Brazilian agencies CNPq (306719/2012-6, 140840/2016-8) and FACEPE (IBPG-0510-1.03/15), BOF-UA, and the Research Foundation-Flanders (FWO-Vlaanderen). ; Approved Most recent IF: 2.744
  Call Number UA @ lucian @ c:irua:137115 Serial 4354
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Author Xiao, Y.M.; Xu, W.; Van Duppen, B.; Peeters, F.M.
  Title Infrared to terahertz optical conductivity of n-type and p-type monolayer MoS2 in the presence of Rashba spin-orbit coupling Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 155432
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We investigate the effect of Rashba spin-orbit coupling (SOC) on the optoelectronic properties of n- and p-type monolayer MoS2. The optical conductivity is calculated within the Kubo formalism. We find that the spin-flip transitions enabled by the Rashba SOC result in a wide absorption window in the optical spectrum. Furthermore, we evaluate the effects of the polarization direction of the radiation, temperature, carrier density, and the strength of the Rashba spin-orbit parameter on the optical conductivity. We find that the position, width, and shape of the absorption peak or absorption window can be tuned by varying these parameters. This study shows that monolayer MoS2 can be a promising tunable optical and optoelectronic material that is active in the infrared to terahertz spectral range.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000386097800003 Publication Date 2016-10-18
  Series Editor Series Title Abbreviated Series Title (down)
  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 20 Open Access
  Notes ; Y.M.X. acknowledges financial support from the China Scholarship Council (CSC). This work was also supported by the National Natural Science Foundation of China (Grant No. 11574319), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. B.V.D. is supported by a Ph.D. fellowship from the Flemish Science Foundation. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:138175 Serial 4355
Permanent link to this record
 

 
Author Yagmurcukardes, M.; Senger, R.T.; Peeters, F.M.; Sahin, H.
  Title Mechanical properties of monolayer GaS and GaSe crystals Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 245407
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (nu), and ultimate strength (sigma(U)) by means of first-principles calculations. The calculated elastic constants are compared with those of graphene and monolayer MoS2. Our results indicate that monolayer GaS is a stiffer material than monolayer GaSe crystals due to the more ionic character of the Ga-S bonds than the Ga-Se bonds. Although their Poisson ratio values are very close to each other, 0.26 and 0.25 for GaS and GaSe, respectively, monolayer GaS is a stronger material than monolayer GaSe due to its slightly higher sU value. However, GaS and GaSe crystals are found to be more ductile and flexible materials than graphene and MoS2. We have also analyzed the band-gap response of GaS and GaSe monolayers to biaxial tensile strain and predicted a semiconductor-metal crossover after 17% and 14% applied strain, respectively, for monolayer GaS and GaSe. In addition, we investigated how the mechanical properties are affected by charging. We found that the flexibility of single layer GaS and GaSe displays a sharp increase under 0.1e/cell charging due to the repulsive interactions between extra charges located on chalcogen atoms. These charging-controllable mechanical properties of single layers of GaS and GaSe can be of potential use for electromechanical applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000389503400008 Publication Date 2016-12-05
  Series Editor Series Title Abbreviated Series Title (down)
  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 108 Open Access
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through project 114F397. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:139229 Serial 4356
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Author Van de Put, M.L.
  Title Modeling of quantum electron transport with applications in energy filtering nanostructures Type Doctoral thesis
  Year 2016 Publication Abbreviated Journal
  Volume Issue Pages
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Antwerpen Editor
  Language Wos Publication Date
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN ISBN Additional Links UA library record
  Impact Factor Times cited Open Access
  Notes Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:138752 Serial 4357
Permanent link to this record
 

 
Author Khoeini, F.; Shakouri; Peeters, F.M.
  Title Peculiar half-metallic state in zigzag nanoribbons of MoS2 : spin filtering Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 125412
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Layered structures of molybdenum disulfide (MoS2) belong to a new class of two-dimensional (2D) semiconductor materials in which monolayers exhibit a direct band gap in their electronic spectrum. This band gap has recently been shown to vanish due to the presence of metallic edge modes when MoS2 monolayers are terminated by zigzag edges on both sides. Here, we demonstrate that a zigzag nanoribbon of MoS2, when exposed to an external exchange field in combination with a transverse electric field, has the potential to exhibit a peculiar half-metallic nature and thereby allows electrons of only one spin direction to move. The peculiarity of such spin-selective conductors originates from a spin switch near the gap-closing region, so the allowed spin orientation can be controlled by means of an external gate voltage. It is shown that the induced half-metallic phase is resistant to random fluctuations of the exchange field as well as the presence of edge vacancies.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000383238800009 Publication Date 2016-09-09
  Series Editor Series Title Abbreviated Series Title (down)
  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 38 Open Access
  Notes ; ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:137130 Serial 4360
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Author Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B.
  Title Piezoelectricity in asymmetrically strained bilayer graphene Type A1 Journal article
  Year 2016 Publication 2D materials Abbreviated Journal 2D Mater
  Volume 3 Issue 3 Pages 035015
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems.
  Address
  Corporate Author Thesis
  Publisher IOP Publishing Place of Publication Bristol Editor
  Language Wos 000384072500003 Publication Date 2016-08-31
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.937 Times cited 10 Open Access
  Notes ; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ; Approved Most recent IF: 6.937
  Call Number UA @ lucian @ c:irua:137203 Serial 4361
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Author Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M.
  Title Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip Type A1 Journal article
  Year 2016 Publication Nanotechnology Abbreviated Journal Nanotechnology
  Volume 27 Issue 27 Pages 335601
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling microscopy and spectroscopy (STM/STS) were used to image and analyze the conformational changes of the EPBB molecules. The conformational change of the molecules was induced by using the STM tip while increasing the tunneling current. The switching of a domain or island of molecules was shown to be induced by the STM tip during scanning. Unambiguous fingerprints of the switching mechanism were observed via STM/STS measurements. Surface-enhanced Raman scattering was employed, to control and identify quantitatively the switching mechanism of molecules in a monolayer. Density functional theory calculations were also performed in order to understand the microscopic details of the switching mechanism. These calculations revealed that the molecular switching behavior stemmed from the strong interaction of the EPBB molecules with the STM tip. Our approach to controlling intermolecular mechanics provides a path towards the bottom-up assembly of more sophisticated molecular machines.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Bristol Editor
  Language Wos 000383780500012 Publication Date 2016-07-05
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.44 Times cited 2 Open Access
  Notes ; The authors acknowledge financial support from TUBITAK (PROJECT NO: 112T507). This work was also supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid-Infrastructure). HS is supported by an FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.44
  Call Number UA @ lucian @ c:irua:137155 Serial 4363
Permanent link to this record
 

 
Author Yagmurcukardes, M.; Torun, E.; Senger, R.T.; Peeters, F.M.; Sahin, H.
  Title Mg(OH)2-WS2 van der Waals heterobilayer : electric field tunable band-gap crossover Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 195403
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Magnesium hydroxide [Mg(OH)(2)] has a layered brucitelike structure in its bulk form and was recently isolated as a new member of two-dimensional monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)(2) and WS2 and their possible heterobilayer structure by means of first-principles calculations. It was found that both monolayers of Mg(OH)(2) and WS2 are direct-gap semiconductors and these two monolayers form a typical van der Waals heterostructure with a weak interlayer interaction and a type-II band alignment with a staggered gap that spatially separates electrons and holes. We also showed that an out-of-plane electric field induces a transition from a staggered to a straddling-type heterojunction. Moreover, by solving the Bethe-Salpeter equation on top of single-shot G(0)W(0) calculations, we show that the low-energy spectrum of the heterobilayer is dominated by the intralyer excitons of the WS2 monolayer. Because of the staggered interfacial gap and the field-tunable energy-band structure, the Mg(OH)(2)-WS2 heterobilayer can become an important candidate for various optoelectronic device applications in nanoscale.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000386769400007 Publication Date 2016-11-03
  Series Editor Series Title Abbreviated Series Title (down)
  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 38 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 FWOPegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. H.S. acknowledges support from Bilim Akademisi – The Science Academy, Turkey, under the BAGEP program. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:138205 Serial 4364
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Author Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, B.; Bansil, A.; Melskens, J.; Zeman, M.; Smets, A.H.M.; Kulbak, M.; Hodes, G.; Cahen, D.; Brück, E.
  Title New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy Type A1 Journal article
  Year 2017 Publication Journal of physics : conference series Abbreviated Journal
  Volume 791 Issue 791 Pages 012021
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000400610500021 Publication Date 2017-02-22
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 1742-6588 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited 1 Open Access
  Notes The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W.S., by ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands (www.adem- innovationlab.nl), and the STW Vidi grant of A.S., Grant No. 10782. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7 th Framework Programme, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. Research at the University of Antwerp was supported by FWO grants G022414N and G015013. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. The work at the Weizmann Institute was supported by the Sidney E. Frank Foundation through the Israel Science Foundation, by the Israel Ministry of Science, and the Israel National Nano-Initiative. D.C. holds the Sylvia and Rowland Schaefer Chair in Energy Research. Approved Most recent IF: NA
  Call Number CMT @ cmt @ c:irua:140850 Serial 4426
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Author Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A.
  Title Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes Type A1 Journal article
  Year 2017 Publication Biochimica et biophysica acta : G : general subjects Abbreviated Journal Bba-Gen Subjects
  Volume 1861 Issue 1861 Pages 839-847
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability.

Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane.

Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage.

General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000397366200012 Publication Date 2017-01-27
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0304-4165 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.702 Times cited Open Access OpenAccess
  Notes This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flem Approved Most recent IF: 4.702
  Call Number PLASMANT @ plasmant @ c:irua:140095 Serial 4413
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Author Bogaerts, A.; Aghaei, M.
  Title Inductively coupled plasma-mass spectrometry: insights through computer modeling Type A1 Journal article
  Year 2017 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
  Volume 32 Issue 32 Pages 233-261
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract In this tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000395529800002 Publication Date 2016-12-07
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.379 Times cited 14 Open Access OpenAccess
  Notes The authors are very grateful to H. Lindner for the initial model development and for the many interesting discussions. They also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO; Grant number 6713). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 3.379
  Call Number PLASMANT @ plasmant @ c:irua:140074 Serial 4416
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Author Barreca, D.; Carraro, G.; Gasparotto, A.; Maccato, C.; Warwick, M.E.A.; Toniato, E.; Gombac, V.; Sada, C.; Turner, S.; Van Tendeloo, G.; Fornasiero, P.;
  Title Iron-titanium oxide nanocomposites functionalized with gold particles : from design to solar hydrogen production Type A1 Journal article
  Year 2016 Publication Advanced Materials Interfaces Abbreviated Journal Adv Mater Interfaces
  Volume 3 Issue 3 Pages 1600348
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Hematite-titania nanocomposites, eventually functionalized with gold nanoparticles (NPs), are designed and developed by a plasma-assisted strategy, consisting in: (i) the plasma enhanced-chemical vapor deposition of -Fe2O3 on fluorine-doped tin oxide substrates; the radio frequency-sputtering of (ii) TiO2, and (iii) Au in controlled amounts. A detailed chemicophysical characterization, carried out through a multitechnique approach, reveals that the target materials are composed by interwoven -Fe2O3 dendritic structures, possessing a high porosity and active area. TiO2 introduction results in the formation of an ultrathin titania layer uniformly covering Fe2O3, whereas Au sputtering yields a homogeneous dispersion of low-sized gold NPs. Due to the intimate and tailored interaction between the single constituents and their optical properties, the resulting composite materials are successfully exploited for solar-driven applications. In particular, promising photocatalytic performances in H-2 production by reforming of water-ethanol solutions under simulated solar illumination are obtained. The related insights, presented and discussed in this work, can yield useful guidelines to boost the performances of nanostructured photocatalysts for energy-related applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000383783200021 Publication Date 2016-07-20
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 2196-7350; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.279 Times cited 15 Open Access
  Notes Approved Most recent IF: 4.279
  Call Number UA @ lucian @ c:irua:137154 Serial 4389
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Author Naik, P.V.; Wee, L.H.; Meledina, M.; Turner, S.; Li, Y.; Van Tendeloo, G.; Martens, J.A.; Vankelecom, I.F.J.
  Title PDMS membranes containing ZIF-coated mesoporous silica spheres for efficient ethanol recovery via pervaporation Type A1 Journal article
  Year 2016 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A
  Volume 4 Issue 4 Pages 12790-12798
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The design of functional micro- and mesostructured composite materials is significantly important for separation processes. Mesoporous silica is an attractive material for fast diffusion, while microporous zeolitic imidazolate frameworks (ZIFs) are beneficial for selective adsorption and diffusion. In this work, ZIF-71 and ZIF-8 nanocrystals were grown on the surface of mesoporous silica spheres (MSS) via the seeding and regrowth approach in order to obtain monodispersed MSS-ZIF-71 and MSS-ZIF-8 spheres with a particle size of 2-3 mm. These MSS-ZIF spheres were uniformly dispersed into a polydimethylsiloxane (PDMS) matrix to prepare mixed matrix membranes (MMMs). These MMMs were evaluated for the separation of ethanol from water via pervaporation. The pervaporation results reveal that the MSS-ZIF filled MMMs substantially improve the ethanol recovery in both aspects viz. flux and separation factor. These MMMs outperforms the unfilled PDMS membranes and the conventional carbon and zeolite filled MMMs. As expected, the mesoporous silica core allows very fast flow of the permeating compound, while the hydrophobic ZIF coating enhances the ethanol selectivity through its specific pore structure, hydrophobicity and surface chemistry. It can be seen that ZIF-8 mainly has a positive impact on the selectivity, while ZIF-71 enhances fluxes more significantly.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000382015100012 Publication Date 2016-07-12
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.867 Times cited 26 Open Access
  Notes Approved Most recent IF: 8.867
  Call Number UA @ lucian @ c:irua:137188 Serial 4395
Permanent link to this record
 

 
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.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000384874100041 Publication Date 2016-09-09
  Series Editor Series Title Abbreviated Series Title (down)
  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 Kurttepeli, M.; Locus, R.; Verboekend, D.; de Clippel, F.; Breynaert, E.; Martens, J.; Sels, B.; Bals, S.
  Title Synthesis of aluminum-containing hierarchical mesoporous materials with columnar mesopore ordering by evaporation induced self assembly Type A1 Journal article
  Year 2016 Publication Microporous and mesoporous materials: zeolites, clays, carbons and related materials Abbreviated Journal Micropor Mesopor Mat
  Volume 234 Issue 234 Pages 186-195
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The incorporation of aluminum into the silica columns of hierarchical mesoporous materials (HMMs) was studied. The HMMs were synthesized by a combination of hard and soft templating methods, forming mesoporous SBA-15-type silica columns inside the pores of anodic aluminum oxide membranes via evaporation induced self-assembly (EISA). By adding Al-isopropoxide to the EISA-mixture a full tetrahedral incorporation of Al and thus the creation of acid sites was achieved, which was proved by nuclear magnetic resonance spectroscopy. Electron microscopy showed that the use of Al-isopropoxide as an Al source for the HMMs led to a change in the mesopore ordering of silica material from circular hexagonal (donut-like) to columnar hexagonal and a 37% increase in specific surface (BET surface). These results were confirmed by a combination of nitrogen physisorption and small-angle X-ray scattering experiments and can be attributed to a swelling of the P123 micelles with isopropanol. The columnar mesopore ordering of silica is advantageous towards the pore accessibility and therefore preferential for many possible applications including catalysis and adsorption on the acid tetrahedral Al-sites. (C) 2016 Elsevier Inc. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000383291400020 Publication Date 2016-07-09
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 1387-1811 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.615 Times cited 5 Open Access OpenAccess
  Notes ; The Belgian government (Belgian Science Policy Office, Belspo) is acknowledged for financing the Interuniversity Attraction Poles (IAP-PAI). S. B. acknowledges the financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). D. V. acknowledges the Flanders Research Foundation (FWO). ; ecas_Sara Approved Most recent IF: 3.615
  Call Number UA @ lucian @ c:irua:137108 Serial 4404
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Author Zalfani, M.; Hu, Z.-Y.; Yu, W.-B.; Mahdouani, M.; Bourguiga, R.; Wu, M.; Li, Y.; Van Tendeloo, G.; Djoued, Y.; Su, B.-L.
  Title BiVo4/3DOM TiO2 nanocomposites : effect of BiVO4 as highly efficient visible light sensitizer for highly improved visible light photocatalytic activity in the degradation of dye pollutants Type A1 Journal article
  Year 2017 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
  Volume 205 Issue 205 Pages 121-132
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract A series of BiVO4/3DOM TiO2 nanocomposites have been synthesized and their photocatalytic activity was investigated under visible light irradiation using the RhB dye as model pollutant molecule in an aqueous solution. The effect of the amount of BiVO4 as visible light sensitizer on the photocatalytic activity of BiVO4/3DOM TiO2 nanocomposites was highlighted. The heterostructured composite system leads to much higher photocatalytic efficiencies than bare 3DOM TiO2 and BiVO4 nanoparticles. As the proportion of BiVO4 in BiVO4/3DOM TiO2 nanocomposites increases from 0.04 to 0.6, the photocatalytic performance of the BiVO4/3DOM TiO2 nanocomposites increases and then decreases after reaching a maximum at 0.2. This improvement in photocatalytic perfomance is related to 1) the interfacial electron transfer efficiency between the coupled materials, 2) the 3DOM TiO2 inverse opal structure with interconnected pores providing an easy mass transfer of the reactant molecules and high accessibility to the active sites and large surface area and 3) the effect of light sensitizer of BiVO4. Intensive studies on structural, textural, optical and surface properties reveal that the electronic interactions between BiVO4 and TiO2 lead to an improved charge separation of the coupled BiVO4/TiO2 system. The photogenerated charge carrier densities increase with increasing the BiVO4 content, which acts as visible light sensitizer to the TiO2 and is responsible for the enhancement in the rate of photocatalytic degradation. However, the photocatalytic activity is reduced when the BiVO4 amount is much higher than that of 3DOM TiO2. Two reasons could account for this behavior. First, with increasing BiVO4 content, the photogenerated electron/hole pairs are accumulated at the surface of the BiVO4 nanoparticles and the recombination rate increases as shown by the PL results. Second, decreasing the amount of 3DOM TiO2 in the nanocomposite decreases the surface area as shown by the BET results. Moreover, the poor adsorptive properties of the BiVO4 photocatalyst also affect the photocatalytic performance, in particular at higher BiVO4 content. The present work demonstrates that BiVO4/3DOM TiO2 is a very promising heterojunction system for visible light photocatalytic applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000393931000013 Publication Date 2016-12-08
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.446 Times cited 52 Open Access OpenAccess
  Notes ; This work was realized with the financial support of Chinese Ministry of Education in a framework of the Changjiang Scholar Innovative Research Team Program (IRT_15R52). B. L. Su acknowledges the Chinese Central Government for an “Expert of the State” position in the Program of the “Thousand Talents” and a Clare Hall Life Member, University of Cambridge. Y. Li acknowledges Hubei Provincial Department of Education for the “Chutian Scholar” program. This work is also supported by PhD Programs Foundation (20120143120019) of Chinese Ministry of Education, the Wuhan Youth Chenguang Program of Science and Technology (2013070104010003), Hubei Provincial Natural Science Foundation (2014CFB160, 2015CFB516), the National Science Foundation for Young Scholars of China (No. 51502225) and Self-determined and Innovative Research Funds of the SKLWUT (2015-ZD-7). MZ thanks the scholarship support from the Laboratory of Inorganic Materials Chemistry ay the University of Namur. Z. Y. Hu and G. Van Tendeloo acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483). This research used resources of the Electron Microscopy Service located at the University of Namur. This Service is member of the “Plateforme Technologique Morphologie – Imagerie”. The XPS analyses were made in the LISE, Department of Physics of University of Namur thanks to Dr. P. Louette. XRD measurements, UV-vis and photoluminescent spectroscopic analyses and N<INF>2</ INF> adsorption-desorption measurements were made with the facility of the “Plateforme Technologique Physico-Chimique”. ; Approved Most recent IF: 9.446
  Call Number UA @ lucian @ c:irua:138601 Serial 4405
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Author Balasubramaniam, Y.; Pobedinskas, P.; Janssens, S.D.; Sakr, G.; Jomard, F.; Turner, S.; Lu, Y.G.; Dexters, W.; Soltani, A.; Verbeeck, J.; Barjon, J.; Nesládek, M.; Haenen, K.;
  Title Thick homoepitaxial (110)-oriented phosphorus-doped n-type diamond Type A1 Journal article
  Year 2016 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
  Volume 109 Issue 109 Pages 062105
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The fabrication of n-type diamond is essential for the realization of electronic components for extreme environments. We report on the growth of a 66 mu m thick homoepitaxial phosphorus-doped diamond on a (110)-oriented diamond substrate, grown at a very high deposition rate of 33 mu m h(-1). A pristine diamond lattice is observed by high resolution transmission electron microscopy, which indicates the growth of high quality diamond. About 2.9 x 10(16) cm(-3) phosphorus atoms are electrically active as substitutional donors, which is 60% of all incorporated dopant atoms. These results indicate that P-doped (110)-oriented diamond films deposited at high growth rates are promising candidates for future use in high-power electronic applications. Published by AIP Publishing.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000383183600025 Publication Date 2016-08-11
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.411 Times cited 20 Open Access
  Notes This work was financially supported by the EU through the FP7 Collaborative Project “DIAMANT,” the “H2020 Research and Innovation Action Project” “GreenDiamond” (No. 640947), and the Research Foundation-Flanders (FWO) (Nos. G.0C02.15N and VS.024.16N). J.V. acknowledges funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. The TEM instrument was partly funded by the Hercules fund from the Flemish Government. We particularly thank Dr. J. E. Butler (Naval Research Laboratory, USA) for the sample preparation by laser slicing for TEM analysis, Dr. J. Pernot (Universite Grenoble Alpes/CNRS-Institut Neel, France) for helpful discussions, Ms. C. Vilar (Universite de Versailles St. Quentin en Yvelines, France) for technical help on SEM-CL experiments, and Dr. S. S. Nicley (Hasselt University, Belgium) for improving the language of the text. P.P. and S.T. are Postdoctoral Fellows of the Research Foundation-Flanders (FWO). Approved Most recent IF: 3.411
  Call Number UA @ lucian @ c:irua:137160 Serial 4407
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Author Cui, J.; Faria, M.; Bjornmalm, M.; Ju, Y.; Suma, T.; Gunawan, S.T.; Richardson, J.J.; Heidar, H.; Bals, S.; Crampin, E.J.; Caruso, F.
  Title A framework to account for sedimentation and diffusion in particle-cell interactions Type A1 Journal article
  Year 2016 Publication Langmuir: the ACS journal of surfaces and colloids Abbreviated Journal Langmuir
  Volume 32 Issue 32 Pages 12394-12402
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract In vitro experiments provide a solid basis for understanding the interactions between particles and biological systems. An important confounding variable for these studies is the difference between the amount of particles administered and that which reaches the surface of cells. Here, we engineer a hydrogel-based nanoparticle system and combine in situ characterization techniques, 3D-printed cell cultures, and computational modeling to evaluate and study particle cell interactions of advanced particle systems. The framework presented demonstrates how sedimentation and diffusion can explain differences in particle cell association, and provides a means to account for these effects. Finally, using in silico modeling, we predict the proportion of particles that reaches the cell surface using common experimental conditions for a wide range of inorganic and organic micro- and nanoparticles. This work can assist in the understanding and control of sedimentation and diffusion when investigating cellular interactions of engineered particles.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000389117600017 Publication Date 2016-07-06
  Series Editor Series Title Abbreviated Series Title (down)
  Series Volume Series Issue Edition
  ISSN 0743-7463 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.833 Times cited 40 Open Access Not_Open_Access
  Notes ; This work was supported by the Australian Research Council (ARC) under the Australian Laureate Fellowship scheme (F.C., FL120100030), the Australian Government through an Australian Postgraduate Award (M.B.), and the ARC Centre of Excellence in Convergent Bio-Nano Science and Technology (Project Number CE140100036). This work was performed in part at the Materials Characterization and Fabrication Platform (MCFP) at the University of Melbourne and the Victorian Node of the Australian National Fabrication Facility (ANFF). ; Approved Most recent IF: 3.833
  Call Number UA @ lucian @ c:irua:139210 Serial 4438
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