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Author Shariat, M.; Shokri, B.; Neyts, E.C.
Title On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition Type A1 Journal article
Year (up) 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 590 Issue Pages 131-135
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000327721000024 Publication Date 2013-10-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 14 Open Access
Notes Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:112775 Serial 2439
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Author Verberck, B.; Okazaki, T.; Tarakina, N.V.
Title Ordered and disordered packing of coronene molecules in carbon nanotubes Type A1 Journal article
Year (up) 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 41 Pages 18108-18114
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000325400600045 Publication Date 2013-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 9 Open Access
Notes ; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:112212 Serial 2502
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Author Ovsyannikov, S.V.; Abakumov, A.M.; Tsirlin, A.A.; Schnelle, W.; Egoavil, R.; Verbeeck, J.; Van Tendeloo, G.; Glazyrin, K.V.; Hanfland, M.; Dubrovinsky, L.
Title Perovskite-like Mn2O3 : a path to new manganites Type A1 Journal article
Year (up) 2013 Publication Angewandte Chemie Abbreviated Journal Angew Chem Int Edit
Volume 52 Issue 5 Pages 1494-1498
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Korund-artiges ε-Mn2O3 und Perowskit-artiges ζ-Mn2O3, zwei neue Phasen von Mn2O3, wurden unter hohen Drücken bei hohen Temperaturen synthetisiert. Die Manganatome können vollständig die A- und B-Positionen der Perowskitstruktur besetzen. ζ-Mn2O3 (siehe Bild, A-Positionsordnung) enthält Mn in den drei Oxidationsstufen +II, +III und +IV.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000313913300027 Publication Date 2012-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 84 Open Access
Notes This work was supported by the DFG (project OV-110/1-1), Alexander von Humboldt foundation, European Union Council (FP7)-Grant no. 246102 IFOX, European Research Council (FP7)-ERC Starting Grant no. 278510 VORTEX and ERC Grant no. 246791-COUNTATOMS, and Hercules fund from the Flemish Government. ECASJO_; Approved Most recent IF: 11.994; 2013 IF: 11.336
Call Number UA @ lucian @ c:irua:108765UA @ admin @ c:irua:108765 Serial 2573
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Author Vasiliev, R.B.; Babynina, A.V.; Maslova, O.A.; Rumyantseva, M.N.; Ryabova, L.I.; Dobrovolsky, A.A.; Drozdov, K.A.; Khokhlov, D.R.; Abakumov, A.M.; Gaskov, A.M.
Title Photoconductivity of nanocrystalline SnO2 sensitized with colloidal CdSe quantum dots Type A1 Journal article
Year (up) 2013 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 1 Issue 5 Pages 1005-1010
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A highly reproducible photoresponse is observed in nanocrystalline SnO2 thick films sensitized with CdSe quantum dots. The effect of the SnO2 matrix microstructure on the photoconductivity kinetics and photoresponse amplitude is demonstrated. The photoresponse of the sensitized SnO2 thick films reaches more than two orders of magnitude under illumination with the wavelength of the excitonic transition of the quantum dots. Long-term photoconductivity kinetics and photoresponse dependence on illumination intensity reveal power-law behavior inherent to the disordered nature of SnO2. The photoconductivity of the samples rises with the coarsening of the granular structure of the SnO2 matrix. At the saturation region, the photoresponse amplitude remains stable under 10(4) pulses of illumination switching, demonstrating a remarkably high stability.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000314803600016 Publication Date 2012-11-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526;2050-7534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited 13 Open Access
Notes Approved Most recent IF: 5.256; 2013 IF: NA
Call Number UA @ lucian @ c:irua:107705 Serial 2610
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Author Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A.
Title Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale Type A1 Journal article
Year (up) 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 10 Pages 4957-4970
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000316308400010 Publication Date 2013-02-18
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 118 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:106516 Serial 2628
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Author Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C.
Title Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation Type A1 Journal article
Year (up) 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 11 Pages 5993-5998
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000316773000056 Publication Date 2013-02-23
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 59 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:107154 Serial 2636
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Author Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.;
Title Platinum and palladium on carbon nanotubes : experimental and theoretical studies Type A1 Journal article
Year (up) 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 571 Issue Pages 44-48
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000319109900007 Publication Date 2013-04-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 23 Open Access
Notes Countatoms; Cost Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:108706 Serial 2650
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Author Retuerto, M.; Li, M.R.; Ignatov, A.; Croft, M.; Ramanujachary, K.V.; Chi, S.; Hodges, J.P.; Dachraoui, W.; Hadermann, J.; Tran, T.T.; Halasyamani, P.S.; Grams, C.P.; Hemberger, J.; Greenblatt, M.;
Title Polar and magnetic layered A-site and rock salt B-site-ordered NaLnFeWO6 (Ln = La, Nd) perovskites Type A1 Journal article
Year (up) 2013 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 52 Issue 21 Pages 12482-12491
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We have expanded the double perovskite family of materials with the unusual combination of layered order in the A sublattice and rock salt order over the B sublattice to compounds NaLaFeWO6 and NaNdFeWO6. The materials have been synthesized and studied by powder X-ray diffraction, neutron diffraction, electron diffraction, magnetic measurements, X-ray absorption spectroscopy, dielectric measurements, and second harmonic generation. At room temperature, the crystal structures of both compounds can be defined in the noncentrosymmetric monoclinic P2(1) space group resulting from the combination of ordering both in the A and B sublattices, the distortion of the cell due to tilting of the octahedra, and the displacement of certain cations. The magnetic studies show that both compounds are ordered antiferromagnetically below T-N approximate to 25 K for NaLaFeWO6 and at similar to 21 K for NaNdFeWO6. The magnetic structure of NaNdFeWO6 has been solved with a propagation vector k = (1/2 0 1/2) as an antiferromagnetic arrangement of Fe and Nd moments. Although the samples are potential multiferroics, the dielectric measurements do not show a ferroelectric response.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000326669200035 Publication Date 2013-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 17 Open Access
Notes Approved Most recent IF: 4.857; 2013 IF: 4.794
Call Number UA @ lucian @ c:irua:112714 Serial 2656
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Author Li, M.R.; Walker, D.; Retuerto, M.; Sarkar, T.; Hadermann, J.; Stephens, P.W.; Croft, M.; Ignatov, A.; Grams, C.P.; Hemberger, J.; Nowik, I.; Halasyamani, P.S.; Tran, T.T.; Mukherjee, S.; Dasgupta, T.S.; Greenblatt, M.;
Title Polar and magnetic Mn2FeMO6 (M=Nb, Ta) with LiNbO3-type structure : high-pressure synthesis Type A1 Journal article
Year (up) 2013 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
Volume 52 Issue 32 Pages 8406-8410
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000322631600044 Publication Date 2013-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 53 Open Access
Notes Approved Most recent IF: 11.994; 2013 IF: 11.336
Call Number UA @ lucian @ c:irua:110749 Serial 2657
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Author Subban, C.V.; Ati, M.; Rousse, G.; Abakumov, A.M.; Van Tendeloo, G.; Janot, R.; Tarascon, J.-M.
Title Preparation, structure, and electrochemistry of layered polyanionic hydroxysulfates : LiMSO4OH (M = Fe, Co, Mn) electrodes for Li-Ion batteries Type A1 Journal article
Year (up) 2013 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 135 Issue 9 Pages 3653-3661
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The Li-ion rechargeable battery, due to its high energy density, has driven remarkable advances in portable electronics. Moving toward more sustainable electrodes could make this technology even more attractive to large-volume applications. We present here a new family of 3d-metal hydroxysulfates of general formula LiMSO4OH (M = Fe, Co, and Mn) among which (i) LiFeSO4OH reversibly releases 0.7 Li+ at an average potential of 3.6 V vs Li+/Li-0, slightly higher than the potential of currently lauded LiFePO4 (3.45 V) electrode material, and (ii) LiCoSO4OH shows a redox activity at 4.7 V vs Li+/Li-0. Besides, these compounds can be easily made at temperatures near 200 degrees C via a synthesis process that enlists a new intermediate phase of composition M-3(SO4)(2)(OH)(2) (M = Fe, Co, Mn, and Ni), related to the mineral caminite. Structurally, we found that LiFeSO4OH is a layered phase unlike the previously reported 3.2 V tavorite LiFeSO4OH. This work should provide an impetus to experimentalists for designing better electrolytes to fully tap the capacity of high-voltage Co-based hydroxysulfates, and to theorists for providing a means to predict the electrochemical redox activity of two polymorphs.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000315936700056 Publication Date 2013-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 53 Open Access
Notes Approved Most recent IF: 13.858; 2013 IF: 11.444
Call Number UA @ lucian @ c:irua:108283 Serial 2708
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Author Spreitzer, M.; Egoavil, R.; Verbeeck, J.; Blank, D.H.A.; Rijnders, G.
Title Pulsed laser deposition of SrTiO3 on a H-terminated Si substrate Type A1 Journal article
Year (up) 2013 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 1 Issue 34 Pages 5216-5222
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Interfacing oxides with silicon is a long-standing problem related to the integration of multifunctional oxides with semiconductor devices and the replacement of SiO2 with high-k gate oxides. In our study, pulsed laser deposition was used to prepare a SrTiO3 (STO) thin film on a H-terminated Si substrate. The main purpose of our work was to verify the ability of H-termination against the oxidation of Si during the PLD process and to analyze the resulting interfaces. In the first part of the study, the STO was deposited directly on the Si, leading to the formation of a preferentially textured STO film with a (100) orientation. In the second part, SrO was used as a buffer layer, which enabled the partial epitaxial growth of STO with STO(110)parallel to Si(100) and STO[001]parallel to Si[001]. The change in the growth direction induced by the application of a SrO buffer was governed by the formation of a SrO(111) intermediate layer and subsequently by the minimization of the lattice misfit between the STO and the SrO. Under the investigated conditions, approximately 10 nm thick interfacial layers formed between the STO and the Si due to reactions between the deposited material and the underlying H-terminated Si. In the case of direct STO deposition, SiOx formed at the interface with the silicon, while in the case when SrO was used as a buffer, strontium silicate grew directly on the silicon, which improves the growth quality of the uppermost STO.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000322911900005 Publication Date 2013-07-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526;2050-7534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.256 Times cited 23 Open Access
Notes Ifox; Esteem2; Vortex; Countatoms; esteem2jra3 ECASJO; Approved Most recent IF: 5.256; 2013 IF: NA
Call Number UA @ lucian @ c:irua:110798UA @ admin @ c:irua:110798 Serial 2739
Permanent link to this record
 
 
Author Marikutsa, A.V.; Rumyantseva, M.N.; Frolov, D.D.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Petukhov, I.A.; Yashina, L.V.; Konstantinova, E.A.; Sadovskaya, E.M.; Abakumov, A.M.; Zubavichus, Y.V.; Gaskov, A.M.;
Title Role of PdOx and RuOy clusters in oxygen exchange between nanocrystalline tin dioxide and the gas phase Type A1 Journal article
Year (up) 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 45 Pages 23858-23867
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The effect of palladium- and ruthenium-based clusters on nanocrystalline tin dioxide interaction with oxygen was studied by temperature-programmed oxygen isotopic exchange with mass-spectrometry detection. The modification of aqueous sol-gel prepared SnO2 by palladium and, to a larger extent, by ruthenium, increases surface oxygen concentration on the materials. The revealed effects on oxygen exchange-lowering the threshold temperature, separation of surface oxygen contribution to the process, increase of heteroexchange rate and oxygen diffusion coefficient, decrease of activation energies of exchange and diffusion-were more intensive for Ru-modified SnO2 than in the case of SnO2/Pd. The superior promoting activity of ruthenium on tin dioxide interaction with oxygen was interpreted by favoring the dissociative O-2 adsorption and increasing the oxygen mobility, taking into account the structure and chemical composition of the modifier clusters.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000327110500046 Publication Date 2013-10-04
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 20 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:112706 Serial 2924
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Author Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B.
Title A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO Type A1 Journal article
Year (up) 2013 Publication The journal of physics and chemistry of solids Abbreviated Journal J Phys Chem Solids
Volume 74 Issue 1 Pages 45-50
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000311062500009 Publication Date 2012-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.059 Times cited 36 Open Access
Notes Fwo; Bof-Nio Approved Most recent IF: 2.059; 2013 IF: 1.594
Call Number UA @ lucian @ c:irua:101782 Serial 3004
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Author Alekseeva, A.M.; Abakumov, A.M.; Leither-Jasper, A.; Schnelle, W.; Prots, Y.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
Title Spatial separation of covalent, ionic, and metallic interactions in Mg11Rh18B8 and Mg3Rh5B3 Type A1 Journal article
Year (up) 2013 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J
Volume 19 Issue 52 Pages 17860-17870
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The crystal structures of Mg11Rh18B8 and Mg3Rh5B3 have been investigated by using single-crystal X-ray diffraction. Mg11Rh18B8: space group P4/mbm; a=17.9949(7), c=2.9271(1)angstrom; Z=2. Mg3Rh5B3: space group Pmma; a=8.450(2), b=2.8644(6), c=11.602(2)angstrom; Z=2. Both crystal structures are characterized by trigonal prismatic coordination of the boron atoms by rhodium atoms. The [BRh6] trigonal prisms form arrangements with different connectivity patterns. Analysis of the chemical bonding by means of the electron-localizability/electron-density approach reveals covalent BRh interactions in these arrangements and the formation of BRh polyanions. The magnesium atoms that are located inside the polyanions interact ionically with their environment, whereas, in the structure parts, which are mainly formed by Mg and Rh atoms, multicenter (metallic) interactions are observed. Diamagnetic behavior and metallic electron transport of the Mg11Rh18B8 and Mg3Rh5B3 phases are in agreement with the bonding picture and the band structure.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000328531000028 Publication Date 2013-12-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0947-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.317 Times cited 5 Open Access
Notes Approved Most recent IF: 5.317; 2013 IF: 5.696
Call Number UA @ lucian @ c:irua:113697 Serial 3064
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Author Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
Year (up) 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 36 Pages 15091-15097
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000323520600029 Publication Date 2013-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 3 Open Access
Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:110793 Serial 3130
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Author Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M.
Title Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study Type A1 Journal article
Year (up) 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 556 Issue Pages 163-167
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000313644100032 Publication Date 2012-11-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 3 Open Access
Notes Approved Most recent IF: 1.815; 2013 IF: 1.991
Call Number UA @ lucian @ c:irua:110085 Serial 3132
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Author Abakumov, A.M.; Batuk, M.; Tsirlin, A.A.; Tyablikov, O.A.; Sheptyakov, D.V.; Filimonov, D.S.; Pokholok, K.V.; Zhidal, V.S.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.;
Title Structural and magnetic phase transitions in the AnBnO3n-2 anion-deficient perovskites Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 Type A1 Journal article
Year (up) 2013 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 52 Issue 14 Pages 7834-7843
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Novel anion-deficient perovskite-based ferrites Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 were synthesized by solid-state reaction in air. Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 belong to the perovskite-based AnBnO3n2 homologous series with n = 5 and 6, respectively, with a unit cell related to the perovskite subcell ap as ap√2 × ap × nap√2. Their structures are derived from the perovskite one by slicing it with 1/2[110]p(1̅01)p crystallographic shear (CS) planes. The CS operation results in (1̅01)p-shaped perovskite blocks with a thickness of (n 2) FeO6 octahedra connected to each other through double chains of edge-sharing FeO5 distorted tetragonal pyramids which can adopt two distinct mirror-related configurations. Ordering of chains with a different configuration provides an extra level of structure complexity. Above T ≈ 750 K for Pb2Ba2BiFe5O13 and T ≈ 400 K for Pb1.5Ba2.5Bi2Fe6O16 the chains have a disordered arrangement. On cooling, a second-order structural phase transition to the ordered state occurs in both compounds. Symmetry changes upon phase transition are analyzed using a combination of superspace crystallography and group theory approach. Correlations between the chain ordering pattern and octahedral tilting in the perovskite blocks are discussed. Pb2Ba2BiFe5O13 and Pb1.5Ba2.5Bi2Fe6O16 undergo a transition into an antiferromagnetically (AFM) ordered state, which is characterized by a G-type AFM ordering of the Fe magnetic moments within the perovskite blocks. The AFM perovskite blocks are stacked along the CS planes producing alternating FM and AFM-aligned FeFe pairs. In spite of the apparent frustration of the magnetic coupling between the perovskite blocks, all n = 4, 5, 6 AnFenO3n2 (A = Pb, Bi, Ba) feature robust antiferromagnetism with similar Néel temperatures of 623632 K.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000322087100006 Publication Date 2013-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 10 Open Access
Notes Countatoms Approved Most recent IF: 4.857; 2013 IF: 4.794
Call Number UA @ lucian @ c:irua:109213 Serial 3196
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Author Retuerto, M.; Emge, T.; Hadermann, J.; Stephens, P.W.; Li, M.R.; Yin, Z.P.; Croft, M.; Ignatov, A.; Zhang, S.J.; Yuan, Z.; Jin, C.; Simonson, J.W.; Aronson, M.C.; Pan, A.; Basov, D.N.; Kotliar, G.; Greenblatt, M.;
Title Synthesis and properties of charge-ordered thallium halide perovskites, CsTl0.5+Tl0.53+X3 (X = F or Cl) : theoretical precursors for superconductivity? Type A1 Journal article
Year (up) 2013 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 25 Issue 20 Pages 4071-4079
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Recently, CsTlCl3 and CsTlF3 perovskites were theoretically predicted to be potential superconductors if they were optimally doped. The syntheses of these two compounds together with a complete characterization of the samples are reported. CsTlCl3 was obtained as orange crystals in two different polymorphs: a tetragonal phase (I4/m) and a cubic phase (Fm (3) over barm). CsTlF3 was formed as a light brown powder, and also as a double cubic perovskite (Fm (3) over barm). In all three CsTlX3 phases, Tl+ and Tl3+ were located in two different crystallographic positions that accommodate their different bond lengths. In CsTlCl3, some Tl vacancies were found in the Tl+ position. The charge ordering between Tl+ and Tl3+ was confirmed by X-ray absorption and Raman spectroscopy. The Raman spectroscopy of CsTlCl3 at high pressure (58 GPa) did not indicate any phase transition to a possible single Tl2+ state. However, the highly insulating material became less resistive with an increasing high pressure, while it underwent a change in its optical properties, from transparent to deeply opaque red, indicative of a decrease in the magnitude of the band gap. The theoretical design and experimental validation of the existence of CsTlF3 and CsTlCl3 cubic perovskites are the necessary first steps in confirming the theoretical prediction of superconductivity in these materials.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000326209200017 Publication Date 2013-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 28 Open Access
Notes Approved Most recent IF: 9.466; 2013 IF: 8.535
Call Number UA @ lucian @ c:irua:112248 Serial 3434
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Author Li, M.R.; Retuerto, M.; Bok Go, Y.; Emge, T.J.; Croft, M.; Ignatov, A.; Ramanujachary, K.V.; Dachraoui, W.; Hadermann, J.; Tang, M.B.; Zhao, J.T.; Greenblatt, M.;
Title Synthesis, crystal structure, and properties of KSbO3-type Bi3Mn1.9Te1.1O11 Type A1 Journal article
Year (up) 2013 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 197 Issue Pages 543-549
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Single crystals of Bi3Mn1.9Te1.1O11 were prepared from NaCl+KCl flux. This compound adopts KSbO3-type crystal structure as evidenced by electron and single crystal X-ray diffraction analysis. The three-dimensional channel structure is formed by corner-sharing octahedral (Mn0.63Te0.37)2O10 dimers and two identical (Bi1)4(Bi2)2 interpenetrating lattices. The intra-dimer Mn/TeMn/Te distances in Bi3Mn1.9Te1.1O11 are short and are consistent with weak metalmetal interactions. The mixed oxidation state of manganese and the edge-sharing octahedral features are confirmed by X-ray near edge absorption spectroscopy measurements, which indicate Bi3(MnIII1.1MnIV0.8)TeVI1.1O11 with 57.7% Mn3+ and 42.3% Mn4+. The partial substitution of Te for Mn perturbs long-range magnetic interactions, thereby destroying the ferromagnetic ordering found in Bi3Mn3O11 (TC=150 K).
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000312281000076 Publication Date 2012-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 13 Open Access
Notes Approved Most recent IF: 2.299; 2013 IF: 2.200
Call Number UA @ lucian @ c:irua:101779 Serial 3452
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Author Pietra, F.; van Dijk-Moes, R.J.A.; Ke, X.; Bals, S.; Van Tendeloo, G.; de Mello Donega, C.; Vanmaekelbergh, D.
Title Synthesis of highly luminescent silica-coated CdSe/CdS nanorods Type A1 Journal article
Year (up) 2013 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 25 Issue 17 Pages 3427-3434
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract CdSe(core)/CdS(shell) nanorods (NRs) have been extensively investigated for their unique optical properties, such as high photoluminescence (PL) quantum efficiency (QE) and polarized light emission. The incorporation of these NRs in silica (SiO2) is of high interest, since this renders them processable in polar solvents while increasing their photochemical stability, which would be beneficial for their application in LEDs and as biolabels. We report the synthesis of highly luminescent silica-coated CdSe/CdS NRs, by using the reverse micelle method. The mechanism for the encapsulation of the NRs in silica is unravelled and shown to be strongly influenced by the NR shape and its asymmetry. This is attributed to both the different morphology and the different crystallographic nature of the facets terminating the opposite tips of the NRs. These results lead to the formation of a novel class of NR architectures, whose symmetry can be controlled by tuning the degree of coverage of the silica shell. Interestingly, the encapsulation of the NRs in silica leads to a remarkable increase in their photostability, while preserving their optical properties.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000330097900004 Publication Date 2013-08-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 46 Open Access
Notes 262348 ESMI; 246791 COUNTATOMS; Hercules Approved Most recent IF: 9.466; 2013 IF: 8.535
Call Number UA @ lucian @ c:irua:110037 Serial 3456
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Author Kirsanova, M.A.; Mori, T.; Maruyama, S.; Matveeva; Batuk, D.; Abakumov, A.M.; Gerasimenko, A.V.; Olenev, A.V.; Grin, Y.; Shevelkov, A.V.
Title Synthesis, structure, and transport properties of type-I derived clathrate Ge46-xPxSe8-y (x=15.4(1); y=0-2.65) with diverse host-guest bonding Type A1 Journal article
Year (up) 2013 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 52 Issue 2 Pages 577-588
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A first clathrate compound with selenium guest atoms, [Ge46-xPx]Se8-y square(y) (x = 15.4(1); y = 0-2.65; square denotes a vacancy), was synthesized as a single-phase and structurally characterized. It crystallizes in the space group Fm (3) over bar with the unit cell parameter a varying from 20.310(2) to 20.406(2) angstrom and corresponding to a 2 x 2 x 2 supercell of a usual clathrate-I structure. The superstructure is formed due to the symmetrical arrangement of the three-bonded framework atoms appearing as a result of the framework transformation of the parent clathrate-I structure. Selenium guest atoms occupy two types of polyhedral cages inside the positively charged framework; all selenium atoms in the larger cages form a single covalent bond with the framework atoms, relating the title compounds to a scanty family of semiclathrates. According to the measurements of electrical resistivity and Seebeck coefficient, [Ge46-xPx]Se8-y square(y) is an n-type semiconductor with E-g = 0.41 eV for x = 15.4(1) and y = 0; it demonstrates the maximal thermoelectric power factor of 2.3 x 10(-5) W K-2 m(-1) at 660 K.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000314007500010 Publication Date 2012-12-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 14 Open Access
Notes Approved Most recent IF: 4.857; 2013 IF: 4.794
Call Number UA @ lucian @ c:irua:107689 Serial 3463
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Author Berdonosov, P.S.; Akselrud, L.; Prots, Y.; Abakumov, A.M.; Smet, P.F.; Poelman, D.; Van Tendeloo, G.; Dolgikh, V.A.
Title Cs7Nd11(SeO3)12Cl16 : first noncentrosymmetric structure among alkaline-metal lanthanide selenite halides Type A1 Journal article
Year (up) 2013 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 52 Issue 7 Pages 3611-3619
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Cs7Nd11(SeO3)(12)Cl-16, the complex selenite chloride of cesium and neodymium, was synthesized in the NdOCl-SeO2-CsCl system. The compound has been characterized using single-crystal X-ray diffraction, electron diffraction, transmission electron microscopy, luminescence spectroscopy, and second-harmonic-generation techniques. Cs7Nd11(SeO3)(12)Cl-16 crystallizes in an orthorhombic unit cell with a = 15.911(1) angstrom, b = 15.951(1) angstrom, and c = 25.860(1) angstrom and a noncentrosymmetric space group Pna2(1) (No. 33). The crystal structure of Cs7Nd11(SeO3)(12)Cl-16 can be represented as a stacking of Cs7Nd11(SeO3)(12) lamellas and CsCl-like layers. Because of the layered nature of the Cs7Nd11(SeO3)(12)Cl-16 structure, it features numerous planar defects originating from occasionally missing the CsCl-like layer and violating the perfect stacking of the Cs7Nd11(SeO3)(12)Cl-16 lamellas. Cs7Nd11(SeO3)(12)Cl-16 represents the first example of a noncentrosymmetric structure among alkaline-metal lanthanide selenite halides. Cs7Nd11(SeO3)(12)Cl-16 demonstrates luminescence emission in the near-IR region with reduced efficiency due to a high concentration of Nd3+ ions causing nonradiative cross-relaxation.
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000317094300022 Publication Date 2013-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 10 Open Access
Notes Approved Most recent IF: 4.857; 2013 IF: 4.794
Call Number UA @ lucian @ c:irua:108482 Serial 3524
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Author Tyutyunnik, A.P.; Slobodin, B.V.; Samigullina, R.F.; Verberck, B.; Tarakina, N.V.
Title K2CaV2O7 : a pyrovanadate with a new layered type of structure in the A2BV2O7 family Type A1 Journal article
Year (up) 2013 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal Dalton T
Volume 42 Issue 4 Pages 1057-1064
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The crystal structure of K2CaV2O7 prepared by a conventional solid-state reaction has been solved by a direct method and refined using Rietveld full profile fitting based on X-ray powder diffraction data. This compound crystallises in the triclinic space group (P (1) over bar, Z = 2) with unit cell constants a = 7.1577(1) angstrom, b = 10.5104(2) angstrom, c = 5.8187(1) angstrom, alpha = 106.3368(9)degrees, beta = 106.235(1)degrees, gamma = 71.1375(9)degrees. The structure can be described as infinite undulating CaV2O72- layers parallel to the ac plane, which consist of pairs of edge-sharing CaO6 octahedra connected to each other through V2O7 pyrogroups. The potassium atoms are positioned in two sites between the layers, with a distorted IX-fold coordination of oxygen atoms. The chemical composition obtained from the structural solution was confirmed by energy-dispersive X-ray analysis. The stability of compounds in the family of alkali metal calcium pyrovanadates is discussed based on an analysis of the correlation between anion and cation sizes and theoretical first-principles calculations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000312659200030 Publication Date 2012-10-04
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 3 Open Access
Notes ; N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. B. V. was financially supported by the Flemish Science Foundation (FWO-Vlaanderen). ; Approved Most recent IF: 4.029; 2013 IF: 4.097
Call Number UA @ lucian @ c:irua:105945 Serial 3536
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Author Skaltsas, T.; Ke, X.; Bittencourt, C.; Tagmatarchis, N.
Title Ultrasonication induces oxygenated species and defects onto exfoliated graphene Type A1 Journal article
Year (up) 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 117 Issue 44 Pages 23272-23278
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The effect of ultrasonication parameters, such as time and power applied, to exfoliate graphite in o-dichlorobenzene (o-DCB) and N-methyl-1,2-pyrrolidone (NMP) was examined. It was found that the concentration of graphene was higher in o-DCB, while its dispersibility was increased when sonication was applied for a longer period and/or at higher power. However, spectroscopic examination by X-ray photoelectron spectroscopy (XPS) revealed that ultrasonication causes defects and induces oxygen functional groups in the form of carboxylic acids and ethers/epoxides onto the graphene lattice. Additional proof for the latter arose from Raman, IR, and thermogravimetry studies. The carboxylic acids and ethers/epoxides onto exfoliated graphene were derived from air during ultrasonication and found independent of the solvent used for the exfoliation and the power and/or time ultrasonication applied. Quantitative evaluation of the amount of oxygenated species present on exfoliated graphene as performed by high-resolution XPS revealed that the relative oxygen percentage was higher when exfoliation was performed in NMP. Finally, the sonication time and/or power affected the oxygen content on exfoliated graphene, since extended ultrasonication resulted in a decrease in the oxygen content on exfoliated graphene, with a simultaneous increase of defected sp(3) carbon atoms.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000326845400090 Publication Date 2013-10-03
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 65 Open Access
Notes Approved Most recent IF: 4.536; 2013 IF: 4.835
Call Number UA @ lucian @ c:irua:112710 Serial 3797
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Author Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
Title Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme Type A1 Journal article
Year (up) 2013 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 14 Issue 13 Pages 2939-2946
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000324316000014 Publication Date 2013-07-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1439-4235; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 9 Open Access
Notes Approved Most recent IF: 3.075; 2013 IF: 3.360
Call Number UA @ lucian @ c:irua:112278 Serial 3923
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Author Krupińska, B.; Van Grieken, R.; De Wael, K.
Title Air quality monitoring in a museum for preventive conservation : results of a three-year study in the Plantin-Moretus Museum in Antwerp, Belgium Type A1 Journal article
Year (up) 2013 Publication Microchemical journal Abbreviated Journal Microchem J
Volume 110 Issue Pages 350-360
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Through different research projects on air quality in museums, researcher and conservators try identifying various risks of air pollution on materials. The conclusions may be later translated into specific actions for a maximum preservation of the museum collections, a process known as preventive conservation. Air pollution is a particular problem in historical buildings such as museums, because they were not originally built to exhibit and protect art objects in a sustainable way. This article reports on the data and results that were obtained during 10 sampling campaigns, in the period between November 2008 and February 2012 in a museum in Antwerp (Belgium), i.e. Plantin-Moretus Museum/Print Room. Different pollutants were measured inside and outside the museum such as inorganic gases, particulate matter and black carbon. The report specifically addresses environmental factors that may be responsible for damage to the collections present in museums. Thanks to the knowledge about the current situation in the museum, accurate solutions regarding preventive conservation, in general, are suggested.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000326851200051 Publication Date 2013-05-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-265x; 0026-265x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.034 Times cited 46 Open Access
Notes ; The presented work was realised in the frame of the project Preventive conservation/preservation in the museum Plantin-Moretus/Prentenkabinet, Antwerp, financed by the Flemish Government. Special thanks are due to Mrs Hanne Moris and Mrs Elke van Herck and all the staff of the Museum Plantin-Moretus/Print Room in Antwerp for their sincere interest in this work and their eager assistance during all the sampling campaigns. VMM and Dr. Edward Roekens is acknowledged for sharing the black carbon measurements. Barbara Krupinska is supported as PhD student by the Flemish Fund for Scientific Research (FWO, Belgium). ; Approved Most recent IF: 3.034; 2013 IF: 3.583
Call Number UA @ admin @ c:irua:108402 Serial 5460
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Author Monico, L.; Janssens, K.; Miliani, C.; van der Snickt, G.; Brunetti, B.G.; Guidi, M.C.; Radepont, M.; Cotte, M.
Title Degradation process of lead chromate in paintings by Vincent van Gogh studied by means of spectromicroscopic methods : 4 : artificial aging of model samples of co-precipitates of lead chromate and lead sulfate Type A1 Journal article
Year (up) 2013 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 85 Issue 2 Pages 860-867
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Previous investigations about the darkening of chrome yellow pigments revealed that this form of alteration is attributable to a reduction of the original Cr(VI) to Cr(III), and that the presence of sulfur-containing compounds, most often sulfates, plays a key role during this process. We recently demonstrated that different crystal forms of chrome yellow pigments (PbCrO4 and PbCr1xSxO4) are present in paintings by Vincent van Gogh. In the present work, we show how both the chemical composition and the crystalline structure of lead chromate-based pigments influence their stability. For this purpose, oil model samples made with in-house synthesized powders of PbCrO4 and PbCr1xSxO4 were artificially aged and characterized. We observed a profound darkening only for those paint models made with PbCr1xSxO4, rich in SO42 (x ≥ 0.4), and orthorhombic phases (>30 wt %). Cr and S K-edge micro X-ray absorption near edge structure investigations revealed in an unequivocal manner the formation of up to about 60% of Cr(III)-species in the outer layer of the most altered samples; conversely, independent of the paint models chemical composition, no change in the S-oxidation state was observed. Analyses employing UVvisible diffuse reflectance and Fourier transform infrared spectroscopy were performed on unaged and aged model samples in order to obtain additional information on the physicochemical changes induced by the aging treatment.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000313668400032 Publication Date 2012-10-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 49 Open Access
Notes ; This research was supported by grants from ESRF (experiment EC-799), the Interuniversity Attraction Poles Programme-Belgian Science Policy (IUAP VI/16), and the BELSPO-SDD S2-ART (SD/RI/04) project. The text also presents results from GOA “XANES meets ELNES” (Research Fund University of Antwerp, Belgium) and FWO (Brussels, Belgium) projects G.0704.08 and G.01769.09. The EU FP7 programme CHARISMA (Grant Agreement 228330) and MIUR (PRIN08, Materiali e sistemi innovativi per la conservazione dell'arte contemporanea 2008 FFXXN9) are also acknowledged. ; Approved Most recent IF: 6.32; 2013 IF: 5.825
Call Number UA @ admin @ c:irua:110471 Serial 5569
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Author Anaf, W.; Janssens, K.; De Wael, K.
Title Formation of metallic mercury during photodegradation/photodarkening of \alpha-HgS : electrochemical evidence Type A1 Journal article
Year (up) 2013 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
Volume 52 Issue 48 Pages 12568-12571
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Das rote Pigment α-HgS neigt in Gegenwart von Licht und Chloridionen zur Schwärzung. Als Grund für die Zersetzung und Entfärbung werden die Bildung von (schwarzem) β-HgS oder Quecksilbermetall vermutet, doch diese Substanzen wurden noch nicht auf natürlich oder künstlich zersetzter HgS-Farbe nachgewiesen. Elektrochemische Experimente belegen nun die Bildung von Quecksilbermetall in Gegenwart von Licht und Chloridionen.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000327582900015 Publication Date 2013-10-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851; 0570-0833 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 19 Open Access
Notes ; The authors acknowledge L. Klaassen for valuable discussions and providing samples. We acknowledge financial support from the SDD programme (S2-ART project) of the Belgian Federal Goverment. ; Approved Most recent IF: 11.994; 2013 IF: 11.336
Call Number UA @ admin @ c:irua:111265 Serial 5626
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Author Rather, J.A.; De Wael, K.
Title Fullerene-C60 sensor for ultra-high sensitive detection of bisphenol-A and its treatment by green technology Type A1 Journal article
Year (up) 2013 Publication Sensors and actuators : B : chemical Abbreviated Journal Sensor Actuat B-Chem
Volume 176 Issue Pages 110-117
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Endocrine disruptors (EDCs) are environmental pollutants that, once incorporated into an organism, affect the hormonal balance of humans and various species. Its presence in environment is of great importance in water quality related questions. The proposed method describes the development of an accurate, sensitive and selective sensor for the detection of bisphenol-A (BPA) and its treatment by green technology. A fullerene (C60) fabricated electrochemical sensor was developed for the ultrasensitive detection of BPA. The homemade sensor was characterized by scanning electron microscopy, electrochemical impedance spectroscopy and chronocoulometry. The influence of measuring parameters such as pH and C60 loading on the analytical performance of the sensor was evaluated. Various kinetic parameters such as electron transfer number (n); charge transfer coefficient (α); electrode surface area (A) and diffusion coefficient (D) were also calculated. Under the optimal conditions, the oxidation peak current was linear over the concentration range of 74 nM to 0.23 μM with the detection limit (LOD) of 3.7 nM. The fabricated sensor was successfully applied to the determination of BPA in wastewater samples and it has promising analytical applications for the direct determination of BPA at trace level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000319867500017 Publication Date 2012-09-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.401 Times cited 79 Open Access
Notes ; The authors are highly thankful for the mobility grant (Non-Europe Postdoc Fellowship) for one of the author (Jahangir Ahmad Rather) supported by the Belgian Federal Science Policy (Belspo) co-funded by the Marie Curie Actions from the European Commission. ; Approved Most recent IF: 5.401; 2013 IF: 3.840
Call Number UA @ admin @ c:irua:101055 Serial 5630
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Author De Keersmaecker, M.; De Wael, K.; Adriaens, A.
Title Influence of the deposition method, temperature and deposition time on the corrosion inhibition of lead dodecanoate coatings deposited on lead surfaces Type A1 Journal article
Year (up) 2013 Publication Journal of solid state electrochemistry Abbreviated Journal J Solid State Electr
Volume 17 Issue 5 Pages 1259-1269
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Electrochemical impedance measurements have been used to investigate the influence of the deposition method, including time and temperature, upon the corrosion inhibition characteristics of lead dodecanoate coatings on lead electrodes. The results were analysed using multivariate statistics and show that, in general, these easily prepared coatings are very protective against corrosion. The temperature proves to be an important parameter for the quality and the corrosion inhibition efficiency of the coating. A comparison between two different electrochemically assisted deposition methods, immersion using a reduction pretreatment and cyclic voltammetry, does not show significant differences. Using the immersion technique at room temperature, the deposition time was tested as the third influencing parameter for the corrosion inhibition efficiency of the deposited lead dodecanoate coatings. A longer deposition time of the lead into the sodium dodecanoate solution provides a layer with a somewhat higher corrosion resistance.
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Language Wos 000320374300001 Publication Date 2013-01-10
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ISSN 1432-8488 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.316 Times cited 4 Open Access
Notes ; The Research Foundation-Flanders (FWO)- and Ghent University are acknowledged for the funding of this work. The authors would also like to thank Pieter van Hoe for the construction of the lead electrodes. ; Approved Most recent IF: 2.316; 2013 IF: 2.234
Call Number UA @ admin @ c:irua:105278 Serial 5663
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