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Author La Porta, A.; Sanchez-Iglesias, A.; Altantzis, T.; Bals, S.; Grzelczak, M.; Liz-Marzan, L.M. url  doi
openurl 
  Title Multifunctional self-assembled composite colloids and their application to SERS detection Type A1 Journal article
  Year 2015 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 7 Issue 7 Pages 10377-10381  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract We present a simple method for the co-encapsulation of gold nanostars and iron-oxide nanoparticles into hybrid colloidal composites that are highly responsive to both light and external magnetic fields. Self-assembly was driven by hydrophobic interactions between polystyrene capped gold nanostars and iron oxide nanocrystals stabilized with oleic acid, upon addition of water. A block copolymer was then used to encapsulate the resulting spherical colloidal particle clusters, which thereby became hydrophilic. Electron microscopy analysis unequivocally shows that each composite particle comprises a single Au nanostar surrounded by a few hundreds of iron oxide nanocrystals. We demonstrate that this hybrid colloidal system can be used as an efficient substrate for surface enhanced Raman scattering, using common dyes as model molecular probes. The co-encapsulation of iron oxide nanoparticles renders the system magnetically responsive, so that application of an external magnetic field leads to particle accumulation and limits of detection are in the nM range.  
  Address A1 Article; Electron microscopy for materials research (EMAT);  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos (down) 000355987300010 Publication Date 2015-04-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 51 Open Access OpenAccess  
  Notes 267867 Plasmaquo; 335078 Colouratom; 262348 Esmi; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 7.367; 2015 IF: 7.394  
  Call Number c:irua:127003 Serial 3940  
Permanent link to this record
 

 
Author Szaszko-Bogar, V.; Peeters, F.M.; Foeldi, P. url  doi
openurl 
  Title Oscillating spin-orbit interaction in two-dimensional superlattices : sharp transmission resonances and time-dependent spin-polarized currents Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages 235311  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating, Rashba-type spin-orbit interaction (SOI). The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in themini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which, e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space-and time-dependent partial spin polarization, in other words, polarization waves propagate through the superlattice.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355956500003 Publication Date 2015-06-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 10 Open Access  
  Notes ; This work was partially supported by the European Union and the European Social Fund through Projects No. TAMOP-4.2.2.C-11/1/KONV-2012-0010 and No. TAMOP-4.2.2.A-11/1/KONV-2012-0060, and by the Hungarian Scientific Research Fund (OTKA) under Contracts No. T81364 and No. 116688. The ELI-ALPS Project (GOP-1.1.1-12/B-2012-0001) is supported by the European Union and cofinanced by the European Regional Development Fund. ; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number c:irua:126432 Serial 2534  
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Author Vidick, D.; Ke, X.; Devillers, M.; Poleunis, C.; Delcorte, A.; Moggi, P.; Van Tendeloo, G.; Hermans, S. pdf  url
doi  openurl
  Title Heterometal nanoparticles from Ru-based molecular clusters covalently anchored onto functionalized carbon nanotubes and nanofibers Type A1 Journal article
  Year 2015 Publication Beilstein journal of nanotechnology Abbreviated Journal Beilstein J Nanotech  
  Volume 6 Issue 6 Pages 1287-1297  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Heterometal clusters containing Ru and Au, Co and/or Pt are anchored onto carbon nanotubes and nanofibers functionalized with chelating phosphine groups. The cluster anchoring yield is related to the amount of phosphine groups available on the nanocarbon surface. The ligands of the anchored molecular species are then removed by gentle thermal treatment in order to form nanoparticles. In the case of Au-containing clusters, removal of gold atoms from the clusters and agglomeration leads to a bimodal distribution of nanoparticles at the nanocarbon surface. In the case of Ru-Pt species, anchoring occurs without reorganization through a ligand exchange mechanism. After thermal treatment, ultrasmall (1-3 nm) bimetal Ru-Pt nanoparticles are formed on the surface of the nanocarbons. Characterization by high resolution transmission electron microscopy (HRTEM) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) confirms their bimetal nature on the nanoscale. The obtained bimetal nanoparticles supported on nanocarbon were tested as catalysts in ammonia synthesis and are shown to be active at low temperature and atmospheric pressure with very low Ru loading.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355908400001 Publication Date 2015-06-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2190-4286; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.127 Times cited 7 Open Access  
  Notes 246791 Countatoms; 262348 Esmi Approved Most recent IF: 3.127; 2015 IF: 2.670  
  Call Number c:irua:126431 Serial 1420  
Permanent link to this record
 

 
Author Delmelle, R.; Amin-Ahmadi, B.; Sinnaeve, M.; Idrissi, H.; Pardoen, T.; Schryvers, D.; Proost, J. pdf  url
doi  openurl
  Title Effect of structural defects on the hydriding kinetics of nanocrystalline Pd thin films Type A1 Journal article
  Year 2015 Publication International journal of hydrogen energy Abbreviated Journal Int J Hydrogen Energ  
  Volume 40 Issue 40 Pages 7335-7347  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract While the microstructure of a metal is well-known to affect its equilibrium hydrogen uptake and therefore the hydriding thermodynamics, microstructural effects on the hydriding kinetics are much less documented. Moreover, for thin film systems, such microstructural effects are difficult to separate from the internal stress effect, since most defects generate internal stresses. Such a decoupling has been achieved in this paper for nanocrystalline Pd thin film model systems through the use of a high-resolution, in-situ curvature measurement set-up during Pd deposition, annealing and hydriding. This set-up allowed producing Pd thin films with similar internal stress levels but significantly different microstructures. This was evidenced from detailed defect statistics obtained by transmission electron microscopy, which showed that the densities of grain boundaries, dislocations and twin boundaries have all been lowered by annealing. The same set-up was then used to study the hydriding equilibrium and kinetic behaviour of the resulting films at room temperature. A full quantitative analysis of their hydriding cycles showed that the rate constants of both the adsorption- and absorption-limited kinetic regimes were strongly affected by microstructure. Defect engineering was thereby shown to increase the rate constants for hydrogen adsorption and absorption in Pd by a factor 40 and 30, respectively. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Oxford Editor  
  Language Wos (down) 000355884300012 Publication Date 2015-05-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0360-3199; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.582 Times cited 13 Open Access  
  Notes Iap 7/21 Approved Most recent IF: 3.582; 2015 IF: 3.313  
  Call Number c:irua:126429 Serial 838  
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Author Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A. url  doi
openurl 
  Title Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime Type A1 Journal article
  Year 2015 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A  
  Volume 33 Issue 33 Pages 021310  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos (down) 000355739500026 Publication Date 2015-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0734-2101;1520-8559; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.374 Times cited 3 Open Access  
  Notes Approved Most recent IF: 1.374; 2015 IF: 2.322  
  Call Number c:irua:122650 Serial 2107  
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Author Liu, Y.-X.; Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N. pdf  doi
openurl 
  Title Electromagnetic effects in high-frequency large-area capacitive discharges : a review Type A1 Journal article
  Year 2015 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A  
  Volume 33 Issue 33 Pages 020801  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In traditional capacitively coupled plasmas, the discharge can be described by an electrostatic model, in which the Poisson equation is employed to determine the electrostatic electric field. However, current plasma reactors are much larger and driven at a much higher frequency. If the excitation wavelength k in the plasma becomes comparable to the electrode radius, and the plasma skin depth d becomes comparable to the electrode spacing, the electromagnetic (EM) effects will become significant and compromise the plasma uniformity. In this regime, capacitive discharges have to be described by an EM model, i.e., the full set of Maxwells equations should be solved to address the EM effects. This paper gives an overview of the theory, simulation and experiments that have recently been carried out to understand these effects, which cause major uniformity problems in plasma processing for microelectronics and flat panel display industries. Furthermore, some methods for improving the plasma uniformity are also described and compared.  
  Address  
  Corporate Author Thesis  
  Publisher A v s amer inst physics Place of Publication Melville Editor  
  Language Wos (down) 000355739500007 Publication Date 2015-02-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0734-2101;1520-8559; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.374 Times cited 10 Open Access  
  Notes Approved Most recent IF: 1.374; 2015 IF: 2.322  
  Call Number c:irua:123541 Serial 903  
Permanent link to this record
 

 
Author De Schepper, E.; Van Passel, S.; Lizin, S. doi  openurl
  Title Economic benefits of combining clean energy technologies : the case of solar photovoltaics and battery electric vehicles Type A1 Journal article
  Year 2015 Publication International Journal Of Energy Research Abbreviated Journal Int J Energ Res  
  Volume 39 Issue 8 Pages 1109-1119  
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)  
  Abstract The combined use of clean technologies can lead amongst other benefits to reduced environmental impacts, improved system efficiencies, better management of land scarcity, and diminishment of the effect of power variability of intermittent clean energy sources. Nonetheless, private investors facing budgetary constraints will only opt to invest in the combination of technologies if the latter is more profitable than the investment in a single technology. The aim of the paper is to provide a systematic model for decision makers that allows them to evaluate the profitability of any random combination of technologies under budgetary constraints, and to compare this profitability with that of the individual projects in isolation. This research goes beyond the state of art in the field of financial management and more specifically in the field of the rationing of capital amongst interdependent projects, by developing a method to calculate the payoff of interdependent projects undertaken together. Moreover, this paper develops a computational model from the investor's point of view, of which the purpose is threefold: First, the model allows to directly compare the economic payoff of individual complementary technologies with the economic payoff of their integrated combination, under budgetary constraints. Second, the model calculates economic synergies labeled benefits of combined technologies' (BOCT) when combining complementary technologies. Third, the model explains the rationalization behind the presence of BOCT. The model exemplifies an ex ante cost benefit analysis developed for business and non-governmental use. A four step methodology is proposed and illustrated by means of a case study of PV solar power and battery electric vehicles (BEVs) for a small Belgian enterprise. Results show that at low electricity prices (<Euro0.112/kWh) it is most profitable to invest in BEVs. When the price of electricity rises (>Euro0.134/kWh), investment in exclusively PV becomes most attractive. In all other cases, it is more profitable to invest in the combination of both technologies. Copyright (c) 2015 John Wiley & Sons, Ltd.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355732200006 Publication Date 2015-03-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0363-907x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.598 Times cited 14 Open Access  
  Notes ; Sebastien Lizin would like to thank the Research Foundation Flanders (FWO), grant number 12G5415N, for their funding without which it would have been impossible to review this work. ; Approved Most recent IF: 2.598; 2015 IF: 2.418  
  Call Number UA @ admin @ c:irua:127535 Serial 6188  
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Author Tyablikov, O.A.; Batuk, D.; Tsirlin, A.A.; Batuk, M.; Verchenko, V.Y.; Filimonov, D.S.; Pokholok, K.V.; Sheptyakov, D.V.; Rozova, M.G.; Hadermann, J.; Antipov, E.V.; Abakumov, A.M.; pdf  url
doi  openurl
  Title {110}-Layered B-cation ordering in the anion-deficient perovskite Pb2.4Ba2.6Fe2Sc2TiO13 with the crystallographic shear structure Type A1 Journal article
  Year 2015 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal Dalton T  
  Volume 44 Issue 44 Pages 10753-10762  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A novel anion-deficient perovskite-based compound, Pb2.4Ba2.6Fe2Sc2TiO13, was synthesized via the citrate-based route. This compound is an n = 5 member of the A(n)B(n)O(3n-2) homologous series with unit-cell parameters related to the perovskite subcell a(p) approximate to 4.0 angstrom as a(p)root 2 x a(p) x 5a(p)root 2. The crystal structure of Pb2.4Ba2.6Fe2Sc2TiO13 consists of quasi-2D perovskite blocks with a thickness of three octahedral layers separated by the 1/2[110]((1) over bar 01)(p) crystallographic shear (CS) planes, which are parallel to the {110} plane of the perovskite subcell. The CS planes transform the corner-sharing octahedra into chains of edge-sharing distorted tetragonal pyramids. Using a combination of neutron powder diffraction, Fe-57 Mossbauer spectroscopy and atomic resolution electron energy-loss spectroscopy we demonstrate that the B-cations in Pb2.4Ba2.6Fe2Sc2TiO13 are ordered along the {110} perovskite layers with Fe3+ in distorted tetragonal pyramids along the CS planes, Ti4+ preferentially in the central octahedra of the perovskite blocks and Sc3+ in the outer octahedra of the perovskite blocks. Magnetic susceptibility and Mossbauer spectroscopy indicate a broadened magnetic transition around T-N similar to 45 K and the onset of local magnetic fields at low temperatures. The magnetic order is probably reminiscent of that in other A(n)B(n)O(3n-2) homologues, where G-type AFM order within the perovskite blocks has been observed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos (down) 000355701000026 Publication Date 2015-01-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9226;1477-9234; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.029 Times cited 1 Open Access  
  Notes Approved Most recent IF: 4.029; 2015 IF: 4.197  
  Call Number c:irua:127001 Serial 22  
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Author Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P. url  doi
openurl 
  Title Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages 214504  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355647100003 Publication Date 2015-06-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 15 Open Access  
  Notes ; This work was supported by the National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number c:irua:126433 Serial 2089  
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Author McCalla, E.; Prakash, A.S.; Berg, E.; Saubanere, M.; Abakumov, A.M.; Foix, D.; Klobes, B.; Sougrati, M.T.; Rousse, G.; Lepoivre, F.; Mariyappan, S.; Doublet, M.L.; Gonbeau, D.; Novak, P.; Van Tendeloo, G.; Hermann, R.P.; Tarascon, J.M.; pdf  doi
openurl 
  Title Reversible Li-intercalation through oxygen reactivity in Li-rich Li-Fe-Te oxide materials Type A1 Journal article
  Year 2015 Publication Journal of the electrochemical society Abbreviated Journal J Electrochem Soc  
  Volume 162 Issue 162 Pages A1341-A1351  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Lithium-rich oxides are a promising class of positive electrode materials for next generation lithium-ion batteries, and oxygen plays a prominent role during electrochemical cycling either by forming peroxo-like species and/or by irreversibly forming oxygen gas during first charge. Here, we present Li-Fe-Te-O materials which show a tremendous amount of oxygen gas release. This oxygen release accounts for nearly all the capacity during the first charge and results in vacancies as seen by transmission electron microscopy. There is no oxidation of either metal during charge but significant changes in their environments. These changes are particularly extreme for tellurium. XRD and neutron powder diffraction both show limited Changes during cycling and no appreciable change in lattice parameters. A density functional theory study of this material is performed and demonstrates that the holes created on some of the oxygen atoms upon oxidation are partially stabilized through the formation of shorter O-O bonds, i.e. (O-2)(n-) species which on further delithiation show a spontaneous O-2 de-coordination from the cationic network and migration to the now empty lithium layer. The rate limiting step during charge is undoubtedly the diffusion of oxygen either out along the lithium layer or via columns of oxygen atoms. (C) 2015 The Electrochemical Society. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos (down) 000355643700030 Publication Date 2015-04-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0013-4651;1945-7111; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.259 Times cited 23 Open Access  
  Notes Approved Most recent IF: 3.259; 2015 IF: 3.266  
  Call Number c:irua:126445 Serial 2903  
Permanent link to this record
 

 
Author Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T. pdf  url
doi  openurl
  Title Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 11903-11908  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos (down) 000355495600072 Publication Date 2015-05-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 3 Open Access  
  Notes Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:125928 Serial 1760  
Permanent link to this record
 

 
Author Chen, B.; Sahin, H.; Suslu, A.; Ding, L.; Bertoni, M.I.; Peeters, F.M.; Tongay, S. doi  openurl
  Title Environmental changes in MoTe2 excitonic dynamics by defects-activated molecular interaction Type A1 Journal article
  Year 2015 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 9 Issue 9 Pages 5326-5332  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Monolayers of group VI transition metal dichalcogenides possess direct gaps in the visible spectrum with the exception of MoTe2, where its gap is suitably located in the infrared region but its stability is of particular interest, as tellurium compounds are acutely sensitive to oxygen exposure. Here, our environmental (time-dependent) measurements reveal two distinct effects on MoTe2 monolayers: For weakly luminescent monolayers, photoluminescence signal and optical contrast disappear, as if they are decomposed, but yet remain intact as evidenced by AFM and Raman measurements. In contrast, strongly luminescent monolayers retain their optical contrast for a prolonged amount of time, while their PL peak blue-shifts and PL intensity saturates to slightly lower values. Our X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O-2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap. Presented results not only shed light on environmental effects on fundamental material properties and excitonic dynamics of MoTe2 monolayers but also highlight striking material transformation for metastable 20 systems such as WTe2, silicone, and phosphorene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355383000068 Publication Date 2015-04-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 150 Open Access  
  Notes ; This work was supported by the Arizona State University seeding program. The authors thank Hui Cai and Kedi Wu for useful discussions. We gratefully acknowledge the use of facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 13.942; 2015 IF: 12.881  
  Call Number c:irua:126441 Serial 1068  
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Author Tang, Y.; Chen, Z.; Borbely, A.; Ji, G.; Zhong, S.Y.; Schryvers, D.; Ji, V.; Wang, H.W. pdf  url
doi  openurl
  Title Quantitative study of particle size distribution in an in-situ grown Al-TiB2 composite by synchrotron X-ray diffraction and electron microscopy Type A1 Journal article
  Year 2015 Publication Materials characterization Abbreviated Journal Mater Charact  
  Volume 102 Issue 102 Pages 131-136  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Synchrotron X-ray diffraction and transmission electron microscopy (TEM) were applied to quantitatively characterize the average particle size and size distribution of free-standing TiB2 particles and TiB2 particles in an insitu grown Al–TiB2 composite. The detailed evaluations were carried out by X-ray line profile analysis using the restrictedmoment method and multiplewhole profile fitting procedure (MWP). Both numericalmethods indicate that the formed TiB2 particles are well crystallized and free of crystal defects. The average particle size determined from different Bragg reflections by the restricted moment method ranges between 25 and 55 nm, where the smallest particle size is determined using the 110 reflection suggesting the highest lateral-growth velocity of (110) facets. TheMWP method has shown that the in-situ grown TiB2 particles have a very low dislocation density (~1011 m−2) and their size distribution can be described by a log-normal distribution. Good agreement was found between the results obtained from the restricted moment and MWP methods, which was further confirmed by TEM.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos (down) 000355335200017 Publication Date 2015-03-04  
  Series Editor Series Title Abbreviated Series Title  
  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 41 Open Access  
  Notes This work is financially supported by the National Natural Science Foundation of China (Grant No. 51201099 and No. 51301108) and the China Postdoctoral Science Foundation (Grant No. 2013T60443 and No. 2012M520891). The authors are grateful for the project 2013BB03 supported by NPL, CAEP. Many thanks are also due to the faculty of BL14B beamline at the Shanghai Synchrotron Radiation Facility for their help on synchrotron experiments. Approved Most recent IF: 2.714; 2015 IF: 1.845  
  Call Number c:irua:126443 Serial 2764  
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Author Shylau, A.A.; Badalyan, S.M.; Peeters, F.M.; Jauho, A.P. url  doi
openurl 
  Title Electron polarization function and plasmons in metallic armchair graphene nanoribbons Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 91 Issue 91 Pages 205444  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355315400007 Publication Date 2015-05-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 13 Open Access  
  Notes ; The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF58). The work at the University of Antwerp was supported by the Flemisch Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. S.M.B. gratefully acknowledges hospitality and support from the Department of Physics at the University of Missouri. ; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number c:irua:126403 Serial 984  
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Author Becker, T.; Nelissen, K.; Cleuren, B. pdf  doi
openurl 
  Title Current fluctuations in boundary driven diffusive systems in different dimensions : a numerical study Type A1 Journal article
  Year 2015 Publication New journal of physics Abbreviated Journal New J Phys  
  Volume 17 Issue 17 Pages 055023  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We use kinetic Monte Carlo simulations to investigate current fluctuations in boundary driven generalized exclusion processes, in different dimensions. Simulation results are in full agreement with predictions based on the additivity principle and the macroscopic fluctuation theory. The current statistics are independent of the shape of the contacts with the reservoirs, provided they are macroscopic in size. In general, the current distribution depends on the spatial dimension. For the special cases of the symmetric simple exclusion process and the zero-range process, the current statistics are the same for all spatial dimensions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos (down) 000355282700001 Publication Date 2015-05-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited 5 Open Access  
  Notes ; We thank Christian Van den Broeck for bringing this problem to our attention. We are grateful to Bart Partoens and Carlo Vanderzande for a careful reading of the manuscript. This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G038811N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; Approved Most recent IF: 3.786; 2015 IF: 3.558  
  Call Number c:irua:126405 Serial 592  
Permanent link to this record
 

 
Author Schutyser, W.; Van den Bosch, S.; Dijkmans, J.; Turner, S.; Meledina, M.; Van Tendeloo, G.; Debecker, D.P.; Sels, B.F. pdf  doi
openurl 
  Title Selective nickel-catalyzed conversion of model and lignin-derived phenolic compounds to cyclohexanone-based polymer building blocks Type A1 Journal article
  Year 2015 Publication Chemsuschem Abbreviated Journal Chemsuschem  
  Volume 8 Issue 8 Pages 1805-1818  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Valorization of lignin is essential for the economics of future lignocellulosic biorefineries. Lignin is converted into novel polymer building blocks through four steps: catalytic hydroprocessing of softwood to form 4-alkylguaiacols, their conversion into 4-alkylcyclohexanols, followed by dehydrogenation to form cyclohexanones, and Baeyer-Villiger oxidation to give caprolactones. The formation of alkylated cyclohexanols is one of the most difficult steps in the series. A liquid-phase process in the presence of nickel on CeO2 or ZrO2 catalysts is demonstrated herein to give the highest cyclohexanol yields. The catalytic reaction with 4-alkylguaiacols follows two parallel pathways with comparable rates: 1) ring hydrogenation with the formation of the corresponding alkylated 2-methoxycyclohexanol, and 2) demethoxylation to form 4-alkylphenol. Although subsequent phenol to cyclohexanol conversion is fast, the rate is limited for the removal of the methoxy group from 2-methoxycyclohexanol. Overall, this last reaction is the rate-limiting step and requires a sufficient temperature (> 250 degrees C) to overcome the energy barrier. Substrate reactivity (with respect to the type of alkyl chain) and details of the catalyst properties (nickel loading and nickel particle size) on the reaction rates are reported in detail for the Ni/CeO2 catalyst. The best Ni/CeO2 catalyst reaches 4-alkylcyclohexanol yields over 80 %, is even able to convert real softwood-derived guaiacol mixtures and can be reused in subsequent experiments. A proof of principle of the projected cascade conversion of lignocellulose feedstock entirely into caprolactone is demonstrated by using Cu/ZrO2 for the dehydrogenation step to produce the resultant cyclohexanones (approximate to 80%) and tin-containing beta zeolite to form 4-alkyl-e-caprolactones in high yields, according to a Baeyer-Villiger-type oxidation with H2O2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos (down) 000355220300020 Publication Date 2015-04-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1864-5631; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.226 Times cited 71 Open Access  
  Notes Fwo Approved Most recent IF: 7.226; 2015 IF: 7.657  
  Call Number c:irua:126406 Serial 2967  
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Author Van de Put, M.L.; Vandenberghe, W.G.; Magnus, W.; Sorée, B. doi  openurl
  Title An envelope function formalism for lattice-matched heterostructures Type A1 Journal article
  Year 2015 Publication Physica: B : condensed matter Abbreviated Journal Physica B  
  Volume 470-471 Issue 470-471 Pages 69-75  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the k.p matrix elements are generally only known in a particular basis. In this work, we defined a basis function transformation to alleviate this restriction. The transformation is completely described by the known inter-band momentum matrix elements. The resulting envelope function equation can solve the electronic structure in lattice matched heterostructures without resorting to boundary conditions at the interface between materials, while all unit-cell averaged observables can be calculated as with the standard envelope function formalism. In the case of two coupled bands, this heterostructure formalism is equivalent to the standard formalism while taking position dependent matrix elements. (C) 2015 Elsevier B.V. All rights reserved  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos (down) 000355149600011 Publication Date 2015-04-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0921-4526; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.386 Times cited 5 Open Access  
  Notes ; ; Approved Most recent IF: 1.386; 2015 IF: 1.319  
  Call Number c:irua:126397 Serial 95  
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Author Zeng, Y.-J.; Schouteden, K.; Amini, M.N.; Ruan, S.-C.; Lu, Y.-F.; Ye, Z.-Z.; Partoens, B.; Lamoen, D.; Van Haesendonck, C. pdf  url
doi  openurl
  Title Electronic band structures and native point defects of ultrafine ZnO nanocrystals Type A1 Journal article
  Year 2015 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter  
  Volume 7 Issue 7 Pages 10617-10622  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Ultrafine ZnO nanocrystals with a thickness down to 0.25 nm are grown by a metalorganic chemical vapor deposition method. Electronic band structures and native point defects of ZnO nanocrystals are studied by a combination of scanning tunneling microscopy/spectroscopy and first-principles density functional theory calculations. Below a critical thickness of nm ZnO adopts a graphitic-like structure and exhibits a wide band gap similar to its wurtzite counterpart. The hexagonal wurtzite structure, with a well-developed band gap evident from scanning tunneling spectroscopy, is established for a thickness starting from similar to 1.4 nm. With further increase of the thickness to 2 nm, V-O-V-Zn defect pairs are easily produced in ZnO nanocrystals due to the self-compensation effect in highly doped semiconductors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000355055000063 Publication Date 2015-04-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1944-8244;1944-8252; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.504 Times cited 15 Open Access  
  Notes Hercules; EWI Approved Most recent IF: 7.504; 2015 IF: 6.723  
  Call Number c:irua:126408 Serial 999  
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Author Torun, E.; Sahin, H.; Singh, S.K.; Peeters, F.M. doi  openurl
  Title Stable half-metallic monolayers of FeCl2 Type A1 Journal article
  Year 2015 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 106 Issue 106 Pages 192404  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 possess three Raman-active (130, 179, and 237 cm(-1)) and one infrared-active (279 cm(-1)) phonon branches. The electronic band dispersion of the 1T-FeCl2 is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K. (C) 2015 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos (down) 000355008100020 Publication Date 2015-05-13  
  Series Editor Series Title Abbreviated Series Title  
  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 84 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. was supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.411; 2015 IF: 3.302  
  Call Number c:irua:126411 Serial 3143  
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Author Lin, F.; Meng; Kukueva, E.; Altantzis, T.; Mertens, M.; Bals, S.; Cool, P.; Van Doorslaer, S. pdf  url
doi  openurl
  Title Direct-synthesis method towards copper-containing periodic mesoporous organosilicas : detailed investigation of the copper distribution in the material Type A1 Journal article
  Year 2015 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal Dalton T  
  Volume 44 Issue 44 Pages 9970-9979  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract Three-dimensional cubic Fm (3) over barm mesoporous copper-containing ethane-bridged PMO materials have been prepared through a direct-synthesis method at room temperature in the presence of cetyltrimethylammonium bromide as surfactant. The obtained materials have been unambiguously characterized in detail by several sophisticated techniques, including XRD, UV-Vis-Dr, TEM, elemental mapping, continuous- wave and pulsed EPR spectroscopy. The results show that at lower copper loading, the Cu2+ species are well dispersed in the Cu-PMO materials, and mainly exist as mononuclear Cu2+ species. At higher copper loading amount, Cu2+ clusters are observed in the materials, but the distribution of the Cu2+ species is still much better in the Cu-PMO materials prepared through the direct-synthesis method than in a Cu-containing PMO material prepared through an impregnation method. Moreover, the evolution of the copper incorporation during the PMO synthesis has been followed by EPR. The results show that the immobilization of the Cu2+ ion/complex and the formation of the PMO materials are taking place simultaneously. The copper ions are found to be situated on the inner surface of the mesopores of the materials and are accessible, which will be beneficial for the catalytic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos (down) 000355000700028 Publication Date 2015-04-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9226;1477-9234; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.029 Times cited 11 Open Access OpenAccess  
  Notes Goa-Bof; 335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 4.029; 2015 IF: 4.197  
  Call Number c:irua:126422 Serial 725  
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Author Li, L.L.; Xu, W.; Peeters, F.M. doi  openurl
  Title Optical conductivity of topological insulator thin films Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 117 Issue 117 Pages 175305  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos (down) 000354984100615 Publication Date 2015-05-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 9 Open Access  
  Notes ; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), 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. ; Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:126412 Serial 2473  
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Author Egoavil, R.; Huehn, S.; Jungbauer, M.; Gauquelin, N.; Béché, A.; Van Tendeloo, G.; Verbeeck; Moshnyaga, V. pdf  url
doi  openurl
  Title Phase problem in the B-site ordering of La2CoMnO6 : impact on structure and magnetism Type A1 Journal article
  Year 2015 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 7 Issue 7 Pages 9835-9843  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Epitaxial double perovskite La2CoMnO6 (LCMO) films were grown by metalorganic aerosol deposition on SrTiO3(111) substrates. A high Curie temperature, T-C = 226 K, and large magnetization close to saturation, M-S(5 K) = 5.8 mu(B)/f.u., indicate a 97% degree of B-site (Co,Mn) ordering within the film. The Co/Mn ordering was directly imaged at the atomic scale by scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy (STEM-EDX). Local electron-energy-loss spectroscopy (EELS) measurements reveal that the B-sites are predominantly occupied by Co2+ and Mn4+ ions in quantitative agreement with magnetic data. Relatively small values of the (1/2 1/2 1/2) superstructure peak intensity, obtained by X-ray diffraction (XRD), point out the existence of ordered domains with an arbitrary phase relationship across the domain boundary. The size of these domains is estimated to be in the range 35-170 nm according to TEM observations and modelling the magnetization data. These observations provide important information towards the complexity of the cation ordering phenomenon and its implications on magnetism in double perovskites, and similar materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos (down) 000354983100060 Publication Date 2015-05-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 37 Open Access  
  Notes 312483 ESTEEM2; FWO G004413N; 246102 IFOX; Hercules; esteem2_jra3 Approved Most recent IF: 7.367; 2015 IF: 7.394  
  Call Number c:irua:126423 c:irua:126423 Serial 2586  
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Author van Oeffelen, L.; Van Roy, W.; Idrissi, H.; Charlier, D.; Lagae, L.; Borghs, G. url  doi
openurl 
  Title Ion current rectification, limiting and overlimiting conductances in nanopores Type A1 Journal article
  Year 2015 Publication PLoS ONE Abbreviated Journal Plos One  
  Volume 10 Issue 10 Pages e0124171  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Previous reports on Poisson-Nernst-Planck (PNP) simulations of solid-state nanopores have focused on steady state behaviour under simplified boundary conditions. These are Neumann boundary conditions for the voltage at the pore walls, and in some cases also Donnan equilibrium boundary conditions for concentrations and voltages at both entrances of the nanopore. In this paper, we report time-dependent and steady state PNP simulations under less restrictive boundary conditions, including Neumann boundary conditions applied throughout the membrane relatively far away from the nanopore. We simulated ion currents through cylindrical and conical nanopores with several surface charge configurations, studying the spatial and temporal dependence of the currents contributed by each ion species. This revealed that, due to slow co-diffusion of oppositely charged ions, steady state is generally not reached in simulations or in practice. Furthermore, it is shown that ion concentration polarization is responsible for the observed limiting conductances and ion current rectification in nanopores with asymmetric surface charges or shapes. Hence, after more than a decade of collective research attempting to understand the nature of ion current rectification in solid-state nanopores, a relatively intuitive model is retrieved. Moreover, we measured and simulated current-voltage characteristics of rectifying silicon nitride nanopores presenting overlimiting conductances. The similarity between measurement and simulation shows that overlimiting conductances can result from the increased conductance of the electric double-layer at the membrane surface at the depletion side due to voltage-induced polarization charges.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000354916100012 Publication Date 2015-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-6203; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.806 Times cited 11 Open Access  
  Notes Approved Most recent IF: 2.806; 2015 IF: 3.234  
  Call Number c:irua:126366 Serial 1744  
Permanent link to this record
 

 
Author Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. doi  openurl
  Title Vacancy formation and oxidation characteristics of single layer TiS3 Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 10709-10715  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos (down) 000354912200063 Publication Date 2015-04-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 51 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), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ; Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126410 Serial 3829  
Permanent link to this record
 

 
Author Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Structural transitions in monolayer MOS2 by lithium adsorption Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 10602-10609  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos (down) 000354912200051 Publication Date 2015-04-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 96 Open Access  
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government department EWI. ; Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126409 Serial 3270  
Permanent link to this record
 

 
Author Abakumov, M.A.; Nukolova, N.V.; Sokolsky-Papkov, M.; Shein, S.A.; Sandalova, T.O.; Vishwasrao, H.M.; Grinenko, N.F.; Gubsky, I.L.; Abakumov, A.M.; Kabanov, A.V.; Chekhonin, V.P.; pdf  url
doi  openurl
  Title VEGF-targeted magnetic nanoparticles for MRI visualization of brain tumor Type A1 Journal article
  Year 2015 Publication Nanomedicine: nanotechnology, biology and medicine Abbreviated Journal Nanomed-Nanotechnol  
  Volume 11 Issue 11 Pages 825-833  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract This work is focused on synthesis and characterization of targeted magnetic nanoparticles as magnetic resonance imaging (MRI) agents for in vivo visualization of gliomas. Ferric oxide (Fe3O4) cores were synthesized by thermal decomposition and coated with bovine serum albumin (BSA) to form nanoparticles with D-eff of 53 +/- 9 nm. The BSA was further cross-linked to improve colloidal stability. Monoclonal antibodies against vascular endothelial growth factor (mAbVEGF) were covalently conjugated to BSA through a polyethyleneglycol linker. Here we demonstrate that 1) BSA coated nanoparticles are stable and non-toxic to different cells at concentration up to 2.5 mg/mL; 2) conjugation of monoclonal antibodies to nanoparticles promotes their binding to VEGF-positive glioma C6 cells in vitro; 3) targeted nanoparticles are effective in MRI visualization of the intracranial glioma. Thus, mAbVEGF-targeted BSA-coated magnetic nanoparticles are promising MRI contrast agents for glioma visualization. (C) 2015 Elsevier Inc. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication S.l. Editor  
  Language Wos (down) 000354559600004 Publication Date 2015-01-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1549-9634; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.72 Times cited 62 Open Access  
  Notes Approved Most recent IF: 5.72; 2015 IF: 6.155  
  Call Number c:irua:126351 Serial 3838  
Permanent link to this record
 

 
Author Pacini, G.C.; Merante, P.; Lazzerini, G.; Van Passel, S. doi  openurl
  Title Increasing the cost-effectiveness of EU agri-environment policy measures through evaluation of farm and field-level environmental and economic performance Type A1 Journal article
  Year 2015 Publication Agricultural Systems Abbreviated Journal Agr Syst  
  Volume 136 Issue Pages 70-78  
  Keywords A1 Journal article; Economics; Engineering Management (ENM)  
  Abstract A lot of attention in the debate on the 2014-2020 programming period of the EU CAP and rural development policy revolves around the policy's contribution to enhancing resource use efficiency, decreasing environmental impact, restoring ecosystems and how to ensure more efficient and effective agrienvironmental measures (AEMs). Nevertheless, studies that simultaneously address multiple measures with multiple environmental objectives and targets are underrepresented in the scientific literature. The objectives of the present article are (i) to present an integrated tool-kit for AEM design resulting from the combination of farm modelling with the Sustainable Value Approach (SVA), and (ii) to evaluate the potential of the tool-kit to support AEM design through an application to estimate cost-effective organic agriculture payments for the dairy sector in Mugello, northern Tuscany. Sustainability assessment of organic and conventional farming systems (OFS and CFS, respectively.) under the 2007-2013 EU CAP support schemes and a no EU support scenario show better OFS performances regarding nitrogen leaching (-52% and -47% under the current CAP and the no EU support scenarios, respectively), soil erosion (-24% and -34%), potential pesticide risks (-100%), biodiversity (+13% and +30%). Income foregone for the production of environmental benefits from organic agriculture under a no EU support scenario is equal to 210 Euro/ha. Sustainable value calculations combined with modelling results indicate soil erosion and nitrogen leaching as the environmental processes to be addressed with specific policy measures to further increase the efficiency of organic farming. A new organic agriculture support scheme designed based on such indications further increases the OFS SV and almost closes the GAP with a benchmark farm of the area, featured with ideal performances in terms of environmental and economic indicators. The payment scheme we designed with the support of the integrated tool-kit shows to be more cost-effective and efficient of current AEMs. (C) 2015 Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000354503000007 Publication Date 2015-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0308-521x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.571 Times cited 12 Open Access  
  Notes ; We wish to thank all participants to the SVAPPAS project for their inspiring contributions and challenging debates. We are furthermore grateful to the financial support from the 6th Framework Programme of the EU (project code: SSPECT – 2006 – DG AGRI). The authors are most grateful to technicians Giovanna Casella and Roberto Vivoli (University of Florence) for their technical contribution. ; Approved Most recent IF: 2.571; 2015 IF: 2.906  
  Call Number UA @ admin @ c:irua:127537 Serial 6216  
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Author Merante, P.; Van Passel, S.; Pacini, C. doi  openurl
  Title Using agro-environmental models to design a sustainable benchmark for the sustainable value method Type A1 Journal article
  Year 2015 Publication Agricultural Systems Abbreviated Journal Agr Syst  
  Volume 136 Issue Pages 1-13  
  Keywords A1 Journal article; Economics; Engineering Management (ENM)  
  Abstract Farms contribute heavily to overall sustainability. To date, various frameworks, approaches, methods and indicators have been developed to appraise how much corporations (firms, farms) contribute to sustainability. Among these, the Sustainable Value (SV) method helps to determine by which economic entity resources should be used in order to achieve the highest contributions to sustainability, by comparing company's efficiency of capital use against the efficiency of a benchmark. In this work we argue that the SV benchmark does not include certain crucial environmental concepts, such as the carrying capacity of an ecosystem or the multiple vital functions provided by ecosystem services. Thus, it is not a suitable reference for companies to evaluate their contribution to sustainability. As an alternative benchmark to standard SV applications, we propose a farm whose resource use productivity is correlated to the fulfilment of pre-determined environmental constraints: the Environmentally Sustainable Farm (ESF). To design this farm, we created an agro-environmental farm modelling framework that includes: (i) methods and approaches to assess indicators concerning specific environmental issues; (ii) an integrated ecological-economic model based on linear programming. This farm modelling framework is employed to determine both the environmental performance and the economic returns of two farming systems, conventional (CFS) and organic (OFS), which are compared using the Sustainable Value approach. Despite the fact that the OFS environmentally outperforms the CFS, none of them reaches the sustainable performances achieved by the ESF, both performing a negative Sustainable Value. The environmental constraints forced the ESF towards management choices that, although decreasing the economic performance, increase its environmental sustainability behaviour. Hence, the ESF is a viable benchmark that can be used to evaluate llllfarms' environmental sustainability. (C) 2015 Elsevier Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000354503000001 Publication Date 2015-02-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0308-521x ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles  
  Impact Factor 2.571 Times cited 6 Open Access  
  Notes ; We wish to thank all participants to the SVAPPAS project for their inspiring contributions and challenging debates. Furthermore, we are grateful to the financial support from the 6th Framework Programme of the EU (project code: SSPECT – 2006 – DG AGRI). The authors thank the technicians Giovanna Casella and Roberto Vivoli (University of Florence) for their technical contribution. ; Approved Most recent IF: 2.571; 2015 IF: 2.906  
  Call Number UA @ admin @ c:irua:127536 Serial 6275  
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Author Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N. doi  openurl
  Title Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001) Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 9845-9850  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos (down) 000354339000020 Publication Date 2015-04-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 3 Open Access  
  Notes ; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ; Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126370 Serial 2947  
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Author Pittarello, L.; Ji, G.; Yamaguchi, A.; Schryvers, D.; Debaille, V.; Claeys, P. pdf  doi
openurl 
  Title From olivine to ringwoodite : a TEM study of a complex process Type A1 Journal article
  Year 2015 Publication Meteoritics and Planetary Science Abbreviated Journal Meteorit Planet Sci  
  Volume 50 Issue 50 Pages 944-957  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The study of shock metamorphism of olivine might help to constrain impact events in the history of meteorites. Although shock features in olivine are well known, so far, there are processes that are not yet completely understood. In shock veins, olivine clasts with a complex structure, with a ringwoodite rim and a dense network of lamellae of unidentified nature in the core, have been reported in the literature. A highly shocked (S5-6), L6 meteorite, Asuka 09584, which was recently collected in Antarctica by a Belgian-Japanese joint expedition, contains this type of shocked olivine clasts and has been, therefore, selected for detailed investigations of these features by transmission electron microscopy (TEM). Petrographic, geochemical, and crystallographic studies showed that the rim of these shocked clasts consists of an aggregate of nanocrystals of ringwoodite, with lower Mg/Fe ratio than the unshocked olivine. The clast's core consists of an aggregate of iso-oriented grains of olivine and wadsleyite, with higher Mg/Fe ratio than the unshocked olivine. This aggregate is crosscut by veinlets of nanocrystals of olivine, with extremely low Mg/Fe ratio. The formation of the ringwoodite rim is likely due to solid-state, diffusion-controlled, transformation from olivine under high-temperature conditions. The aggregate of iso-oriented olivine and wadsleyite crystals is interpreted to have formed also by a solid-state process, likely by coherent intracrystalline nucleation. Following the compression, shock release is believed to have caused opening of cracks and fractures in olivine and formation of olivine melt, which has lately crystallized under postshock equilibrium pressure conditions as olivine.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos (down) 000354258400008 Publication Date 2015-04-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1086-9379; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.391 Times cited 8 Open Access  
  Notes Approved Most recent IF: 2.391; 2015 IF: 3.104  
  Call Number c:irua:126058 Serial 1283  
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