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Author Christiansen, T.; Cotte, M.; de Nolf, W.; Mouro, E.; Reyes-Herrera, J.; De Meyer, S.; Vanmeert, F.; Salvado, N.; Gonzalez, V.; Lindelof, P.E.; Mortensen, K.; Ryholt, K.; Janssens, K.; Larsen, S.
Title Insights into the composition of ancient Egyptian red and black inks on papyri achieved by synchrotron-based microanalyses Type A1 Journal article
Year 2020 Publication Proceedings Of The National Academy Of Sciences Of The United States Of America Abbreviated Journal P Natl Acad Sci Usa
Volume 117 Issue 45 Pages (down) 27825-27835
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract A hitherto unknown composition is highlighted in the red and black inks preserved on ancient Egyptian papyri from the Roman period (circa 100 to 200 CE). Synchrotron-based macro-X-ray fluo-rescence (XRF) mapping brings to light the presence of iron (Fe) and lead (Pb) compounds in the majority of the red inks inscribed on 12 papyrus fragments from the Tebtunis temple library. The iron-based compounds in the inks can be assigned to ocher, notably due to the colocalization of Fe with aluminum, and the detection of hematite (Fe2O3) by micro-X-ray diffraction. Using the same techniques together with micro-Fourier transform infrared spectroscopy, Pb is shown to be associated with fatty acid phosphate, sulfate, chloride, and carboxylate ions. Moreover, microXRF maps reveal a peculiar distribution and colocalization of Pb, phosphorus (P), and sulfur (S), which are present at the micrometric scale resembling diffused “coffee rings” surrounding the ocher particles imbedded in the red letters, and at the submicrometric scale concentrated in the papyrus cell walls. A similar Pb, P, and S composition was found in three black inks, suggesting that the same lead components were employed in the manufacture of carbon-based inks. Bearing in mind that pigments such as red lead (Pb3O4) and lead white (hydrocerussite [Pb-3(CO3)(2)(OH)(2)] and/or cerussite [PbCO3]) were not detected, the results presented here suggest that the lead compound in the ink was used as a drier rather than as a pigment. Accordingly, the study calls for a reassessment of the composition of lead-based components in ancient Mediterranean pigments.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000590753400016 Publication Date 2020-10-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0027-8424; 1091-6490 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.1 Times cited Open Access
Notes Approved Most recent IF: 11.1; 2020 IF: 9.661
Call Number UA @ admin @ c:irua:174323 Serial 8107
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Author Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M.
Title Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 46 Pages (down) 27743-27751
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers.
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Publisher Place of Publication Editor
Language Wos 000553911800053 Publication Date 2020-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 11 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172111 Serial 6553
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Author Kang, J.; Sahin, H.; Peeters, F.M.
Title Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 Type A1 Journal article
Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 17 Issue 17 Pages (down) 27742-27749
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000363193800055 Publication Date 2015-09-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 83 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 Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; Approved Most recent IF: 4.123; 2015 IF: 4.493
Call Number UA @ lucian @ c:irua:129478 Serial 4204
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Author Çakir, D.; Peeters, F.M.
Title Fluorographane : a promising material for bipolar doping of MoS2 Type A1 Journal article
Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 17 Issue 17 Pages (down) 27636-27641
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000363193800043 Publication Date 2015-09-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 7 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 (TRGrid 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. ; Approved Most recent IF: 4.123; 2015 IF: 4.493
Call Number UA @ lucian @ c:irua:129477 Serial 4182
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Author Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A.
Title Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy Type A1 Journal article
Year 2023 Publication ACS Omega Abbreviated Journal
Volume 8 Issue 30 Pages (down) 27519-27533
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001031269000001 Publication Date 2023-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.1 Times cited Open Access
Notes Approved Most recent IF: 4.1; 2023 IF: NA
Call Number UA @ admin @ c:irua:198313 Serial 9011
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Author Buffière, M.; Zaghi, A.E.; Lenaers, N.; Batuk, M.; Khelifi, S.; Drijkoningen, J.; Hamon, J.; Stesmans, A.; Kepa, J.; Afanas’ev, V.V.; Hadermann, J.; D’Haen, J.; Manca, J.; Vleugels, J.; Meuris, M.; Poortmans, J.;
Title Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe2 solar cells Type A1 Journal article
Year 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 118 Issue 47 Pages (down) 27201-27209
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface.
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Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000345722400003 Publication Date 2014-11-06
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 4 Open Access
Notes Approved Most recent IF: 4.536; 2014 IF: 4.772
Call Number UA @ lucian @ c:irua:121332 Serial 801
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Author Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H.
Title Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ Type A1 Journal article
Year 2023 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 25 Issue 40 Pages (down) 27141-27150
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001076998800001 Publication Date 2023-09-29
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
Impact Factor 3.3 Times cited Open Access
Notes Approved Most recent IF: 3.3; 2023 IF: 4.123
Call Number UA @ admin @ c:irua:200284 Serial 9033
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Author Milošević, M.V.; Rakib, M.T.I.; Peeters, F.M.
Title Superconducting disk with magnetic coating: re-entrant Meissner phase, novel critical and vortex phenomena Type A1 Journal article
Year 2007 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 77 Issue 2 Pages (down) 27005,1-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000245671500025 Publication Date 2007-01-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 1 Open Access
Notes Approved Most recent IF: 1.957; 2007 IF: 2.206
Call Number UA @ lucian @ c:irua:64309 Serial 3351
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Author Shanenko, A.A.; Orlova, N.V.; Vagov, A.; Milošević, M.V.; Axt, V.M.; Peeters, F.M.
Title Nanofilms as quantum-engineered multiband superconductors : the Ginzburg-Landau theory Type A1 Journal article
Year 2013 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 102 Issue 2 Pages (down) 27003-27006
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently fabricated single-crystalline atomically flat metallic nanofilms are in fact quantum-engineered multiband superconductors. Here the multiband structure is dictated by the nanofilm thickness through the size quantization of the electron motion perpendicular to the nanofilm. This opens the unique possibility to explore superconductivity in well-controlled multi-band systems. However, a serious obstacle is the absence of a convenient and manageable theoretical tool to access new physical phenomena in such quasi-two-dimensional systems, including interplay of quantum confinement and fluctuations. Here we cover this gap and construct the appropriate multiband Ginzburg-Landau functional for nano-thin superconductors. Copyright (C) EPLA, 2013
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Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000319617700019 Publication Date 2013-05-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 8 Open Access
Notes ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 1.957; 2013 IF: 2.269
Call Number UA @ lucian @ c:irua:109859 Serial 2257
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Author Van Duppen, B.; Peeters, F.M.
Title Klein paradox for a pn junction in multilayer graphene Type A1 Journal article
Year 2013 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
Volume 102 Issue 2 Pages (down) 27001-27005
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Charge carriers in single and multilayered graphene systems behave as chiral particles due to the particular lattice symmetry of the crystal. We show that the interplay between the meta-material properties of graphene multilayers and the pseudospinorial properties of the charge carriers result in the occurrence of Klein and anti-Klein tunneling for rhombohedral stacked multilayers. We derive an algebraic formula predicting the angles at which these phenomena occur and support this with numerical calculations for systems up to four layers. We present a decomposition of an arbitrarily stacked multilayer into pseudospin doublets that have the same properties as rhombohedral systems with a lower number of layers. Copyright (C) EPLA, 2013
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Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000319617700017 Publication Date 2013-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0295-5075;1286-4854; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.957 Times cited 17 Open Access
Notes ; We thank S. GILLIS for valuable discussions. This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN, the Flemish Science Foundation (FWO-Vl) by an aspirant research grant to B. Van Duppen and the Methusalem Programme of the Flemish Government. ; Approved Most recent IF: 1.957; 2013 IF: 2.269
Call Number UA @ lucian @ c:irua:109665 Serial 1763
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Author Schweigert, I.V.; Alexandrov, A.L.; Ariskin, D.A.; Peeters, F.M.; Stefanović, I.; Kovačević, E.; Berndt, J.; Winter, J.
Title Effect of transport of growing nanoparticles on capacitively coupled rf discharge dynamics Type A1 Journal article
Year 2008 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 78 Issue 2 Pages (down) 026410,1-026410,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present experimental and numerical studies of the properties of a capacitively coupled 13.56 MHz discharge in a mixture of Ar and C2H2 with growing nanosize particles. It is found that at the initial stage of the growth, nanoparticles are accumulated near the sheath-plasma boundaries, where the ionization by electrons is maximal. The nanoparticles suppress the ionization due to the absorbing fast electrons and stimulate a quick change of the plasma parameters followed by a transition between different modes of discharge operation. At that moment the peaked distribution of the dust particles transforms into a flat one.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000259263700071 Publication Date 2008-08-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 36 Open Access
Notes Approved Most recent IF: 2.366; 2008 IF: 2.508
Call Number UA @ lucian @ c:irua:76552 Serial 851
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Author Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P.
Title Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages (down) 26275-26286
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)
Abstract Anatase nanosheets with exposed {001} facets

have gained increasing interest for photocatalytic applications. To

fully understand the structure-to-activity relation, combined

experimental and computational methods have been exploited.

Anatase nanosheets were prepared under hydrothermal conditions

in the presence of fluorine ions. High resolution scanning

transmission electron microscopy was used to fully characterize

the synthesized material, confirming the TiO2 nanosheet

morphology. Moreover, the surface structure and composition

of a single nanosheet could be determined by annular bright-field

scanning transmission electron microscopy (ABF-STEM) and

STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic

dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed

{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the

mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic

resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+

species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.

Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective

mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus

the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we

performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the

{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates

another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms

near the surface, show only a low photocatalytic activity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000417228500017 Publication Date 2017-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 20 Open Access OpenAccess
Notes The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 4.536
Call Number EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 Serial 4771
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Author Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P.
Title Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation Type A1 Journal article
Year 2023 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal
Volume 11 Issue 47 Pages (down) 26265-26276
Keywords A1 Journal article; Engineering sciences. Technology
Abstract Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001108752600001 Publication Date 2023-11-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.9 Times cited Open Access
Notes Approved Most recent IF: 11.9; 2023 IF: 8.867
Call Number UA @ admin @ c:irua:201007 Serial 9031
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Author Araizi-Kanoutas, G.; Geessinck, J.; Gauquelin, N.; Smit, S.; Verbeek, X.H.; Mishra, S.K.; Bencok, P.; Schlueter, C.; Lee, T.-L.; Krishnan, D.; Fatermans, J.; Verbeeck, J.; Rijnders, G.; Koster, G.; Golden, M.S.
Title Co valence transformation in isopolar LaCoO3/LaTiO3 perovskite heterostructures via interfacial engineering Type A1 Journal article
Year 2020 Publication Physical review materials Abbreviated Journal Phys. Rev. Materials
Volume 4 Issue 2 Pages (down) 026001
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We report charge transfer up to a single electron per interfacial unit cell across nonpolar heterointerfaces from the Mott insulator LaTiO3 to the charge transfer insulator LaCoO3. In high-quality bi- and trilayer systems grown using pulsed laser deposition, soft x-ray absorption, dichroism, and scanning transmission electron microscopy-electron energy loss spectroscopy are used to probe the cobalt-3d electron count and provide an element-specific investigation of the magnetic properties. The experiments show the cobalt valence conversion is active within 3 unit cells of the heterointerface, and able to generate full conversion to 3d7 divalent Co, which displays a paramagnetic ground state. The number of LaTiO3/LaCoO3 interfaces, the thickness of an additional, electronically insulating “break” layer between the LaTiO3 and LaCoO3, and the LaCoO3 film thickness itself in trilayers provide a trio of control knobs for average charge of the cobalt ions in LaCoO3, illustrating the efficacy of O−2p band alignment as a guiding principle for property design in complex oxide heterointerfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000513551200007 Publication Date 2020-02-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.4 Times cited 13 Open Access OpenAccess
Notes Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Universiteit Antwerpen; Horizon 2020, 730872 ; Department of Science and Technology, Ministry of Science and Technology, SR/NM/Z-07/2015 ; Jawaharlal Nehru Centre for Advanced Scientific Research; Approved Most recent IF: 3.4; 2020 IF: NA
Call Number EMAT @ emat @c:irua:167787 Serial 6376
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Author Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A.
Title Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 46 Pages (down) 25816-25824
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000731170500008 Publication Date 0000-00-00
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 Open Access Not_Open_Access
Notes A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:184866 Serial 7066
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Author Ray, S.; Kolen'ko, Y.V.; Kovnir, K.A.; Lebedev, O.I.; Turner, S.; Chakraborty, T.; Erni, R.; Watanabe, T.; Van Tendeloo, G.; Yoshimura, M.; Itoh, M.
Title Defect controlled room temperature ferromagnetism in Co-doped barium titanate nanocrystals Type A1 Journal article
Year 2012 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 23 Issue 2 Pages (down) 025702,1-025702,10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Defect mediated high temperature ferromagnetism in oxide nanocrystallites is the central feature of this work. Here, we report the development of room temperature ferromagnetism in nanosized Co-doped barium titanate particles with a size of around 14 nm, synthesized by a solvothermal drying method. A combination of x-ray diffraction with state-of-the-art electron microscopy techniques confirms the intrinsic doping of Co into BaTiO3. The development of the room temperature ferromagnetism was tracked down to the different donor defects, namely hydroxyl groups at the oxygen site (\mathrm {OH}\mathrm {(O)}
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000298409000011 Publication Date 2011-12-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0957-4484;1361-6528; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 19 Open Access
Notes Esteem 026019; Fwo Approved Most recent IF: 3.44; 2012 IF: 3.842
Call Number UA @ lucian @ c:irua:93636 Serial 614
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Author Kerkhofs, S.; Leroux, F.; Allouche, L.; Mellaerts, R.; Jammaer, J.; Aerts, A.; Kirschhock, C.E.A.; Magusin, P.C.M.M.; Taulelle, F.; Bals, S.; Van Tendeloo, G.; Martens, J.A.;
Title Single-step alcohol-free synthesis of coreshell nanoparticles of \gamma-casein micelles and silica Type A1 Journal article
Year 2014 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 4 Issue 49 Pages (down) 25650-25657
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new, single-step protocol for wrapping individual nanosized β-casein micelles with silica is presented. This biomolecule-friendly synthesis proceeds at low protein concentration at almost neutral pH, and makes use of sodium silicate instead of the common silicon alkoxides. This way, formation of potentially protein-denaturizing alcohols can be avoided. The pH of the citrate-buffered synthesis medium is close to the isoelectric point of β-casein, which favours micelle formation. A limited amount of sodium silicate is added to the protein micelle suspension, to form a thin silica coating around the β-casein micelles. The size distribution of the resulting proteinsilica structures was characterized using DLS and SAXS, as well as 1H NMR DOSY with a dedicated pulsed-field gradient cryo-probehead to cope with the low protein concentration. The degree of silica-condensation was investigated by 29Si MAS NMR, and the nanostructure was revealed by advanced electron microscopy techniques such as ESEM and HAADF-STEM. As indicated by the combined characterization results, a silica shell of 2 nm is formed around individual β-casein micelles giving rise to separate protein coresilica shell nanoparticles of 17 nm diameter. This alcohol-free method at mild temperature and pH is potentially suited for packing protein molecules into bio-compatible silica nanocapsules for a variety of applications in biosensing, therapeutic protein delivery and biocatalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000338434500025 Publication Date 2014-05-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 3 Open Access OpenAccess
Notes Fwo; 262348 Esmi; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:can); Approved Most recent IF: 3.108; 2014 IF: 3.840
Call Number UA @ lucian @ c:irua:125382 Serial 3027
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Author Wang, Y.; Yu, M.Y.; Chen, Z.Y.
Title Coherent relativistic wake wave of a charged object moving steadily in a plasma Type A1 Journal article
Year 2011 Publication Physica scripta Abbreviated Journal Phys Scripta
Volume 84 Issue 2 Pages (down) 025501,1-025501,5
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nonlinear electron plasma waves driven by a finite-charged particle pulse or rigid object moving at relativistic speeds are investigated. Quasi-stationary smooth and spiky wake waves comoving with the object are found. Localized soliton-like solutions are also shown to exist. Relativistic effects tend to prevent their formation because of the electron mass increase. The application of the very-large-amplitude wake density waves as a source of ultrahigh-energy cosmic-ray events is discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Stockholm Editor
Language Wos 000294727900017 Publication Date 2011-07-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-8949;1402-4896; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.28 Times cited 5 Open Access
Notes Approved Most recent IF: 1.28; 2011 IF: 1.204
Call Number UA @ lucian @ c:irua:92435 Serial 381
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Author Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C.
Title Stability of adsorption of Mg and Na on sulfur-functionalized MXenes Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 44 Pages (down) 25424-25433
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000716024400001 Publication Date 2021-10-22
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 7 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:184075 Serial 7020
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Author Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A.
Title Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine Type A1 Journal article
Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 47 Issue 2 Pages (down) 025205-25209
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000329108000013 Publication Date 2013-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 51 Open Access
Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
Call Number UA @ lucian @ c:irua:112286 Serial 2823
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Author Godoi, R.H.M.; Goncalves, S.J., Jr.; Sayama, C.; Polezer, G.; Reis Neto, J.M.; Alfoldy, B.; Van Grieken, R.; Riedi, C.A.; Yamamoto, C.I.; Godoi, A.F.L.; Bencs, L.
Title Health implications of atmospheric aerosols from asbestos-bearing road pavements traditionally used in Southern Brazil Type A1 Journal article
Year 2016 Publication Environmental Science and Pollution Research T2 – 1st International Caparica Conference on Pollutant Toxic Ions and, Molecules (PTIM), 2015, Caparica, PORTUGAL Abbreviated Journal
Volume 23 Issue 24 Pages (down) 25180-25190
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Serpentine and amphibole asbestos occur naturally in certain geologic settings worldwide, most commonly in association with ultramafic rocks, along associated faults. Ultramafic rocks have been used in Pin County, Southern Brazil for decades for the purpose of road paving in rural and urban areas, but without the awareness of their adverse environmental and health impact. The aim of this study was the chemical characterization of aerosols re-suspended in two rural roads of Pin, paved with ultramafic rocks and to estimate the pulmonary deposition of asbestos aerosols. Bulk aerosol samples were analyzed by means of X-ray fluorescence spectrometry and X-ray diffraction analysis, in order to characterize elemental composition and crystallinity. Single-particle compositions of aerosols were analyzed by computer-controlled electron-probe microanalysis, indicating the presence of a few percentages of serpentine and amphibole. Given the chemical composition and size distribution of aerosol particles, the deposition efficiency of chrysotile, a sub-group of serpentine, in two principal segments of the human respiratory system was estimated using a lung deposition model. As an important finding, almost half of the inhaled particles were calculated to be deposited in the respiratory system. Asbestos depositions were significant (similar to 25 %) in the lower airways, even though the selected breathing conditions (rest situation, nose breathing) implied the lowest rate of respiratory deposition. Considering the fraction of inhalable suspended chrysotile near local roads, and the long-term exposure of humans to these aerosols, chrysotile may represent a hazard, regarding more frequent development of lung cancer in the population of the exposed region.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000389301700060 Publication Date 2016-09-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0944-1344; 1614-7499 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:139232 Serial 8018
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Author Berdiyorov, G.; Harrabi, K.; Mehmood, U.; Peeters, F.M.; Tabet, N.; Zhang, J.; Hussein, I.A.; McLachlan, M.A.
Title Derivatization and diffusive motion of molecular fullerenes : ab initio and atomistic simulations Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 118 Issue 118 Pages (down) 025101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C-60 fullerene. As a typical example, we consider [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C-60 and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C-60 is an order of magnitude larger than the one for PCBM. (c) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000357961000036 Publication Date 2015-07-10
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 2 Open Access
Notes ; K.H., U.M. and I.A.H. would like to thank the National Science, Technology and Innovation Program of KACST for funding this research under Project No. 12-ENE2379-04. They also acknowledge support from KFUPM and Research Institute. ; Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:127098 Serial 652
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Author Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V.
Title Hematite at its thinnest limit Type A1 Journal article
Year 2020 Publication 2d Materials Abbreviated Journal 2D Mater
Volume 7 Issue 2 Pages (down) 025029
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537341000002 Publication Date 2020-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.5 Times cited 12 Open Access
Notes ; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 5.5; 2020 IF: 6.937
Call Number UA @ admin @ c:irua:170301 Serial 6533
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Author Khaydarov, R.T.; Beisinbaeva, H.B.; Sabitov, N.M.; Terentev, V.B.; Berdiyorov, G.R.
Title Effect of neutron irradiation on the characteristics of laser-produced plasma Type A1 Journal article
Year 2010 Publication Nuclear fusion Abbreviated Journal Nucl Fusion
Volume 50 Issue 2 Pages (down) 025024,1-025024,5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the mass-spectrometric method we studied the formation of multi-charged plasma ions during the interaction of laser radiation with solid targets irradiated by neutron beams. We found that structural defects, caused by the neutron irradiation, influence not only the efficiency of the process of material evaporation and emission of plasma, but also the ionization and recombination processes taking place at the initial stage of plasma formation and expansion. We also show the effect of the dose of neutron irradiation on the threshold of plasma formation from the surface of the target.
Address
Corporate Author Thesis
Publisher Place of Publication Vienna Editor
Language Wos 000275322200029 Publication Date 2010-01-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0029-5515;1741-4326; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.307 Times cited 3 Open Access
Notes ; This work was supported by MINVIZ Uzbekistan and by IAEA (No 13738). G. R. B acknowledges support from FWO-Vlaanderen. ; Approved Most recent IF: 3.307; 2010 IF: 3.303
Call Number UA @ lucian @ c:irua:81769 Serial 825
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Author Menezes, R.M.; Šabani, D.; Bacaksiz, C.; de Souza Silva, C.C.; Milošević, M.V.
Title Tailoring high-frequency magnonics in monolayer chromium trihalides Type A1 Journal article
Year 2022 Publication 2D materials Abbreviated Journal 2D Mater
Volume 9 Issue 2 Pages (down) 025021
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000771735500001 Publication Date 2022-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.5 Times cited Open Access OpenAccess
Notes Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco; Special Research Funds of the University of Antwerp; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fonds Wetenschappelijk Onderzoek; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Approved Most recent IF: 5.5
Call Number CMT @ cmt @c:irua:187125 Serial 7048
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Author Peymanirad, F.; Singh, S.K.; Ghorbanfekr-Kalashami, H.; Novoselov, K.S.; Peeters, F.M.; Neek-Amal, M.
Title Thermal activated rotation of graphene flake on graphene Type A1 Journal article
Year 2017 Publication 2D materials Abbreviated Journal 2D Mater
Volume 4 Issue 2 Pages (down) 025015
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments.
Address
Corporate Author Thesis
Publisher IOP Publishing Place of Publication Bristol Editor
Language Wos 000424399600005 Publication Date 2017-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited 16 Open Access
Notes ; We would like to acknowledge Annalisa Fasolino and MM van Wijk for providing us with the implemented parameters of REBO-KC [5] in LAMMPS. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation. ; Approved Most recent IF: 6.937
Call Number UA @ lucian @ c:irua:149364 Serial 4984
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Author Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V.
Title Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure Type A1 Journal article
Year 2022 Publication 2D materials Abbreviated Journal 2D Mater
Volume 9 Issue 2 Pages (down) 025012
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000760518100001 Publication Date 2022-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.5 Times cited 3 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ; Approved Most recent IF: 5.5
Call Number CMT @ cmt @c:irua:187124 Serial 7046
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Author Kapra, A.V.; Misko, V.R.; Peeters, F.M.
Title Controlling magnetic flux motion by arrays of zigzag-arranged magnetic bars Type A1 Journal article
Year 2013 Publication Superconductor science and technology Abbreviated Journal Supercond Sci Tech
Volume 26 Issue 2 Pages (down) 025011-10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recent advances in manufacturing arrays of artificial pinning sites, i.e., antidots, blind holes and magnetic dots, allowed an effective control of magnetic flux in superconductors. An array of magnetic bars deposited on top of a superconducting film was shown to display different pinning regimes depending on the direction of the in-plane magnetization of the bars. Changing the sign of their magnetization results in changes in the induced magnetic pinning potentials. By numerically solving the time-dependent Ginzburg-Landau equations in a superconducting film with periodic arrays of zigzag-arranged magnetic bars, we revealed various flux dynamics regimes. In particular, we demonstrate flux pinning and flux flow, depending on the direction of the magnetization of the magnetic bars. Remarkably, the revealed different flux-motion regimes are associated with different mechanisms of vortex-antivortex dynamics. For example, we found that for an 'antiparallel' configuration of magnetic bars this dynamics involves a repeating vortex-antivortex generation and annihilation. We show that the depinning transition and the onset of flux flow can be manipulated by the magnetization of the bars and the geometry of the array. This provides an effective control of the depinning critical current that can be useful for possible fluxonics applications.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000313559300011 Publication Date 2012-12-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-2048;1361-6668; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.878 Times cited 5 Open Access
Notes ; We acknowledge useful discussions with Denis Vodolazov and Alejandro Silhanek. This work was supported by the 'Odysseus' Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 2.878; 2013 IF: 2.796
Call Number UA @ lucian @ c:irua:110080 Serial 505
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Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
Title Carrier transport in two-dimensional topological insulator nanoribbons in the presence of vacancy defects Type A1 Journal article
Year 2019 Publication 2D materials Abbreviated Journal 2D Mater
Volume 6 Issue 2 Pages (down) 025011
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the non-equilibrium Green's function formalism, we study carrier transport through imperfect two-dimensional (2D) topological insulator (TI) ribbons. In particular, we investigate the effect of vacancy defects on the carrier transport in 2D TI ribbons with hexagonal lattice structure. To account for the random distribution of the vacancy defects, we present a statistical study of varying defect densities by stochastically sampling different defect configurations. We demonstrate that the topological edge states of TI ribbons are fairly robust against a high concentration (up to 2%) of defects. At very high defect densities, we observe an increased inter-edge interaction, mediated by the localisation of the edge states within the bulk region. This effect causes significant back-scattering of the, otherwise protected, edge-states at very high defect concentrations (>2%), resulting in a loss of conduction through the TI ribbon. We discuss how this coherent vacancy scattering can be used to our advantage for the development of TI-based transistors. We find that there is an optimal concentration of vacancies yielding an ON-OFF current ratio of up to two orders of magnitude. Finally, we investigate the importance of spin-orbit coupling on the robustness of the edge states in the TI ribbon and show that increased spin-orbit coupling could further increase the ON-OFF ratio.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000457856400002 Publication Date 2019-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited 3 Open Access
Notes ; This material is based in part upon work supported by the National Science Foundation under Grant Number 1710066. The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; Approved Most recent IF: 6.937
Call Number UA @ admin @ c:irua:157464 Serial 5198
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Author Klimin, S.N.; Tempere, J.; Milošević, M.V.
Title Diversified vortex phase diagram for a rotating trapped two-band Fermi gas in the BCS-BEC crossover Type A1 Journal article
Year 2018 Publication New journal of physics Abbreviated Journal New J Phys
Volume 20 Issue 20 Pages (down) 025010
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract We report the equilibrium vortex phase diagram of a rotating two-band Fermi gas confined to a cylindrically symmetric parabolic trapping potential, using the recently developed finite-temperature effective field theory (Klimin et al 2016 Phys. Rev. A 94 023620). A non-monotonic resonant dependence of the free energy as a function of the temperature and the rotation frequency is revealed for a two-band superfluid. We particularly focus on novel features that appear as a result of interband interactions and can be experimentally resolved. The resonant dependence of the free energy is directly manifested in vortex phase diagrams, where areas of stability for both integer and fractional vortex states are found. The study embraces the BCS-BEC crossover regime and the entire temperature range below the critical temperature T-c. Significantly different behavior of vortex matter as a function of the interband coupling is revealed in the BCS and BEC regimes.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000426002900001 Publication Date 2018-02-05
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 6 Open Access
Notes ; We thank C A R Sa de Melo and N Verhelst for valuable discussions. This work has been supported by the Research Foundation-Flanders (FWO-Vl), project nrs. G.0115.12N, G.0119.12N, G.0122.12N, G.0429.15N, G.0666.16N, by the Scientific Research Network of the Flemish Research Foundation, WO.033.09N, and by the Research Fund of the University of Antwerp. ; Approved Most recent IF: 3.786
Call Number UA @ lucian @ c:irua:149909UA @ admin @ c:irua:149909 Serial 4930
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