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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 Type A1 Journal article
Year 1992 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 193 Issue 4 Pages 243-250
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1992HZ32800007 Publication Date 2002-07-25
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 1.897 Times cited 42 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4194 Serial 2455
Permanent link to this record
 
 
Author Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G.
Title Platinumcarbon nanotube interaction Type A1 Journal article
Year 2008 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 462 Issue 4/6 Pages 260-264
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000258830900025 Publication Date 2008-07-30
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 62 Open Access
Notes Pai Approved Most recent IF: 1.815; 2008 IF: 2.169
Call Number UA @ lucian @ c:irua:76489 Serial 2652
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 Type A1 Journal article
Year 1992 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 189 Issue 6 Pages 529-536
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1992HF18100008 Publication Date 0000-00-00
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 1.897 Times cited 50 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4193 Serial 2685
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title The rotational partition function of the symmetric top and the effect of K doubling thereon Type A1 Journal article
Year 1991 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 187 Issue Pages 375-386
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1991GX46000006 Publication Date 0000-00-00
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 1.897 Times cited 6 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 #
Call Number UA @ lucian @ c:irua:713 Serial 2931
Permanent link to this record
 
 
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 2013 Publication (up) 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
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J.
Title Structure and infrared spectroscopy of the C11 molecule Type A1 Journal article
Year 1991 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 187 Issue Pages 367-386
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1991GX46000005 Publication Date 2002-07-25
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 1.897 Times cited 42 Open Access
Notes Approved
Call Number UA @ lucian @ c:irua:718 Serial 3281
Permanent link to this record
 
 
Author Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title The structure, energetics, and harmonic vibrations of B3N Type A1 Journal article
Year 1993 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 201 Issue Pages 54-58
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1993KF37900010 Publication Date 2002-07-25
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 1.897 Times cited 20 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:6145 Serial 3302
Permanent link to this record
 
 
Author Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R.
Title Structures and thermochemistry of B3N3 and B4N4 Type A1 Journal article
Year 1995 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 232 Issue Pages 289-294
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1995QC33700018 Publication Date 2002-07-26
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 1.897 Times cited 35 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:12278 Serial 3320
Permanent link to this record
 
 
Author Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M.
Title Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study Type A1 Journal article
Year 2011 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 510 Issue 1/3 Pages 14-17
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000291478400002 Publication Date 2011-05-20
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; 2011 IF: 2.337
Call Number UA @ lucian @ c:irua:90453 Serial 3625
Permanent link to this record
 
 
Author Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
Title The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes Type A1 Journal article
Year 2017 Publication (up) Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 687 Issue Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000412453700030 Publication Date 2017-09-06
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 2 Open Access Not_Open_Access: Available from 01.11.2019
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 1.815
Call Number UA @ lucian @ c:irua:146646 Serial 4795
Permanent link to this record
 
 
Author Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A.
Title Plasma Catalysis: Synergistic Effects at the Nanoscale Type A1 Journal article
Year 2015 Publication (up) Chemical reviews Abbreviated Journal Chem Rev
Volume 115 Issue 115 Pages 13408-13446
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application.
Address Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000367563000006 Publication Date 2015-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2665 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 47.928 Times cited 204 Open Access
Notes ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. Approved Most recent IF: 47.928; 2015 IF: 46.568
Call Number c:irua:130001 Serial 3993
Permanent link to this record
 
 
Author Hoffman, B.M.; Lukoyanov, D.; Yang, Z.-Y.; Dean, D.R.; Seefeldt, L.C.
Title Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage Type A1 Journal Article
Year 2014 Publication (up) Chemical Reviews Abbreviated Journal Chem. Rev.
Volume 114 Issue 8 Pages 4041-4062
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Ammonia is a crucial nutrient used for plant growth and as a building block in pharmaceutical and chemical industry, produced via nitrogen fixation of the ubiquitous atmospheric N2. Current industrial ammonia production relies heavily on fossil resources, but a lot of work is put into developing non-fossil based pathways. Among these is the use of nonequilibrium plasma. In this work, we investigated water vapor as H source for nitrogen fixation into NH3 by non-equilibrium plasma. The highest selectivity towards NH3 was observed with low amounts of added H2O vapor, but the highest production rate was reached at high H2O vapor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2014-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2665 ISBN Additional Links
Impact Factor Times cited Open Access
Notes We would like to thank Sylvia Dewilde (Department of Biomedical Sciences) for providing analytical equipment. Approved no
Call Number PLASMANT @ plasmant @ Serial 6337
Permanent link to this record
 
 
Author Yan, L.; Niu, H.J.; Duong, G.V.; Suchomel, M.R.; Bacsa, J.; Chalker, P.R.; Hadermann, J.; Van Tendeloo, G.; Rosseinsky, M.J.
Title Cation ordering within the perovskite block of a six-layer Ruddlesden-Popper oxide from layer-by-layer growth artificial interfaces in complex unit cells Type A1 Journal article
Year 2011 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 2 Issue 2 Pages 261-272
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The (AO)(ABO3)n Ruddlesden-Popper structure is an archetypal complex oxide consisting of two distinct structural units, an (AO) rock salt layer separating an n-octahedra thick perovskite block. Conventional high-temperature oxide synthesis methods cannot access members with n > 3, but low-temperature layer-by-layer thin film methods allow the preparation of materials with thicker perovskite blocks, exploiting high surface mobility and lattice matching with the substrate. This paper describes the growth of an n = 6 member CaO[(CSMO)2(LCMO)2 (CSMO)2] in which the six unit cell perovskite block is sub-divided into two central La0.67Ca0.33MnO3 (LCMO) and two terminal Ca0.85Sm0.15MnO3 (CSMO) layers to allow stabilization of the rock salt layer and variation of the transition metal charge.
Address
Corporate Author Thesis
Publisher Royal Society of Chemistry Place of Publication Cambridge Editor
Language Wos 000286327600010 Publication Date 2010-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520;2041-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 16 Open Access
Notes Approved Most recent IF: 8.668; 2011 IF: 7.525
Call Number UA @ lucian @ c:irua:88652 Serial 300
Permanent link to this record
 
 
Author Alaria, J.; Borisov, P.; Dyer, M.S.; Manning, T.D.; Lepadatu, S.; Cain, M.G.; Mishina, E.D.; Sherstyuk, N.E.; Ilyin, N.A.; Hadermann, J.; Lederman, D.; Claridge, J.B.; Rosseinsky, M.J.;
Title Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components Type A1 Journal article
Year 2014 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 5 Issue 4 Pages 1599-1610
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Royal Society of Chemistry Place of Publication Cambridge Editor
Language Wos 000332467400044 Publication Date 2014-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520;2041-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 24 Open Access
Notes Approved Most recent IF: 8.668; 2014 IF: 9.211
Call Number UA @ lucian @ c:irua:117064 Serial 1045
Permanent link to this record
 
 
Author Lieberman, C.M.; Filatov, A.S.; Wei, Z.; Rogachev, A.Y.; Abakumov, A.M.; Dikarev, E.V.
Title Mixed-valent, heteroleptic homometallic diketonates as templates for the design of volatile heterometallic precursors Type A1 Journal article
Year 2015 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 6 Issue 6 Pages 2835-2842
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A novel series of mixed-valent, heteroleptic transition metal diketonates that can be utilized as prospective single-source precursors for the low-temperature preparation of oxide materials are reported. The first mixed-valent iron beta-diketonates with different Fe-III/Fe-II ratios have been synthesized by applying the mixed-ligand approach. Based on nearly quantitative reaction yields and analysis of iron-oxygen bonds, these compounds were formulated as [Fe-III(acac)(3)][Fe-II(hfac)(2)] (1) and [Fe-II(hfac)(2)][Fe-III(acac)(3)][Fe-II(hfac)(2)] (2). In the above heteroleptic complexes, the Lewis acidic, coordinatively unsaturated Fe-II centers chelated by two hfac (hexafluoroacetylacetonate) ligands with electron-withdrawing substituents maintain bridging interactions with oxygen atoms of electron-donating acac (acetylacetonate) groups that chelate the neighboring Fe-III atoms. Switching the ligands on Fe-III and Fe-II atoms in starting reagents resulted in the instant ligand exchange between iron centers and in yet another polynuclear homometallic diketonate [Fe-II(hfac)(2)][Fe-III(acac)(2)(hfac)][Fe-II(hfac)(2)] (3) that adheres to the same bonding pattern as in complexes 1 and 2. The proposed synthetic methodology has been extended to design heterometallic diketonates with different M : M' ratios. Homometallic parent molecules have been used as templates to obtain heterometallic mixed-valent [Fe-III(acac)(3)][Mn-II(hfac)(2)] (4) and [Ni-II(hfac)(2)] – [Fe-III(acac)(3)][Ni-II(hfac)(2)] (5) complexes. The combination of two different diketonate ligands with electron-donating and electron-withdrawing substituents was found to be crucial for maintaining the above mixed-valent heterometallic assemblies. Theoretical investigation of two possible “isomers”, [Fe-III(acac)(3)][Mn-II(hfac)(2)] (4) and [Mn-III(acac)(3)][Fe-II(hfac)(2)] (40) provided an additional support for the metal site assignment giving a preference of 9.78 kcal mol(-1) for the molecule 4. Heterometallic complexes obtained in the course of this study have been found to act as effective single-source precursors for the synthesis of mixed-transition metal oxide materials MxM2-xO3 and MxMi-xO. The title highly volatile precursors can be used for the low-temperature preparation of both amorphous and crystalline heterometallic oxides in the form of thin films or nanosized particles that are known to operate as efficient catalysts in oxygen evolution reaction.
Address
Corporate Author Thesis
Publisher Royal Society of Chemistry Place of Publication Cambridge Editor
Language Wos 000353223100021 Publication Date 2015-02-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520;2041-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 13 Open Access
Notes Approved Most recent IF: 8.668; 2015 IF: 9.211
Call Number c:irua:126031 Serial 2092
Permanent link to this record
 
 
Author Yang, T.; Abakumov, A.M.; Hadermann, J.; Van Tendeloo, G.; Nowik, I.; Stephens, P.W.; Hamberger, J.; Tsirlin, A.A.; Ramanujachary, K.V.; Lofland, S.; Croft, M.; Ignatov, A.; Sun, J.; Greenblatt, M.
Title _BiMnFe2O6, a polysynthetically twinned hcp MO structure Type A1 Journal article
Year 2010 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 1 Issue 6 Pages 751-762
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The most efficient use of spatial volume and the lowest potential energies in the metal oxide structures are based on cubic close packing (ccp) or hexagonal close packing (hcp) of anions with cations occupying the interstices. A promising way to tune the composition of close packed oxides and design new compounds is related to fragmenting the parent structure into modules by periodically spaced planar interfaces, such as twin planes at the unit cell scale. The unique crystal chemistry properties of cations with a lone electron pair, such as Bi3+ or Pb2+, when located at interfaces, enables them to act as chemical scissors, to help relieve configurational strain. With this approach, we synthesized a new oxide, BiMnFe2O6, where fragments of the hypothetical hcp oxygen-based MO structure (the NiAs structure type), for the first time, serve as the building modules in a complex transition metal oxide. Mn3+ and Fe3+ ions are randomly distributed in two crystallographically independent sites (M1 and M2). The structure consists of quasi two-dimensional blocks of the 2H hexagonal close packed MO structure cut along the (114) crystal plane of the hcp lattice and stacked along the c axis. The blocks are related by a mirror operation that allows BiMnFe2O6 to be considered as a polysynthetically twinned 2H hcp MO structure. The transition to an AFM state with an incommensurate spin configuration at [similar] 212 K is established by 57Fe Mössbauer spectroscopy, magnetic susceptibility, specific heat and low temperature powder neutron diffraction.
Address
Corporate Author Thesis
Publisher Royal Society of Chemistry Place of Publication Cambridge Editor
Language Wos 000283939200013 Publication Date 2010-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520;2041-6539; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 12 Open Access
Notes Approved Most recent IF: 8.668; 2010 IF: NA
Call Number UA @ lucian @ c:irua:85823 Serial 3517
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C.
Title Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations Type A1 Journal article
Year 2016 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 7 Issue 7 Pages 5280-5286
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000380893900059 Publication Date 2016-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 22 Open Access
Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. Approved Most recent IF: 8.668
Call Number c:irua:134577 c:irua:135670 Serial 4105
Permanent link to this record
 
 
Author Aussems, D.U.B.; Bal, K. M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C.
Title Atomistic simulations of graphite etching at realistic time scales Type A1 Journal article
Year 2017 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 8 Issue 10 Pages 7160-7168
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale

limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000411730500055 Publication Date 2017-08-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 3 Open Access OpenAccess
Notes DIFFER is part of the Netherlands Organisation for Scientic Research (NWO). K. M. B. is funded as a PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. Approved Most recent IF: 8.668
Call Number PLASMANT @ plasmant @c:irua:145519 Serial 4707
Permanent link to this record
 
 
Author Bueken, B.; Van Velthoven, N.; Willhammar, T.; Stassin, T.; Stassen, I.; Keen, D.A.; Baron, G.V.; Denayer, J.F.M.; Ameloot, R.; Bals, S.; De Vos, D.; Bennett, T.D.
Title Gel-based morphological design of zirconium metal-organic frameworks Type A1 Journal article
Year 2017 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 8 Issue 8 Pages 3939-3948
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic and adsorptive applications. In this work, we present the first examples of xero-or aerogel monoliths consisting solely of nanoparticles of several prototypical Zr4+-based MOFs: UiO-66-X (X – H, NH2, NO2, (OH)(2)), UiO-67, MOF-801, MOF-808 and NU-1000. High reactant and water concentrations during synthesis were observed to induce the formation of gels, which were converted to monolithic materials by drying in air or supercritical CO2. Electron microscopy, combined with N-2 physisorption experiments, was used to show that irregular nanoparticle packing leads to pure MOF monoliths with hierarchical pore systems, featuring both intraparticle micropores and interparticle mesopores. Finally, UiO-66 gels were shaped into monolithic spheres of 600 mm diameter using an oil-drop method, creating promising candidates for packed-bed catalytic or adsorptive applications, where hierarchical pore systems can greatly mitigate mass transfer limitations.
Address
Corporate Author Thesis
Publisher Royal Society of Chemistry Place of Publication Cambridge Editor
Language Wos 000400553000077 Publication Date 2017-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 168 Open Access OpenAccess
Notes ; B. B., T. S. and I. S. acknowledge the FWO Flanders (doctoral and post-doctoral grants). T. W. acknowledges a post-doctoral grant from the Swedish Research Council. T. D. B. acknowledges the Royal Society (University Research Fellowship) and Trinity Hall (University of Cambridge) for funding. S. B. and D. D. V. are grateful for funding by Belspo (IAP 7/05 P6/27) and by the FWO Flanders. D. D. V. further acknowledges funding from the European Research Council (project H-CCAT). S. B. acknowledges financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors acknowledge Arnau Carne and Shuhei Furukawa for assistance with supercritical CO<INF>2</INF> extraction, and Charles Ghesquiere for assistance in synthesis. ; Ecas_Sara Approved Most recent IF: 8.668
Call Number UA @ lucian @ c:irua:152643UA @ admin @ c:irua:152643 Serial 5143
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Author Van Velthoven, N.; Waitschat, S.; Chavan, S.M.; Liu, P.; Smolders, S.; Vercammen, J.; Bueken, B.; Bals, S.; Lillerud, K.P.; Stock, N.; De Vos, D.E.
Title Single-site metal-organic framework catalysts for the oxidative coupling of arenes via C-H/C-H activation Type A1 Journal article
Year 2019 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume 10 Issue 10 Pages 3616-3622
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract C-H activation reactions are generally associated with relatively low turnover numbers (TONs) and high catalyst concentrations due to a combination of low catalyst stability and activity, highlighting the need for recyclable heterogeneous catalysts with stable single-atom active sites. In this work, several palladium loaded metal-organic frameworks (MOFs) were tested as single-site catalysts for the oxidative coupling of arenes (e.g. o-xylene) via C-H/C-H activation. Isolation of the palladium active sites on the MOF supports reduced Pd(0) aggregate formation and thus catalyst deactivation, resulting in higher turnover numbers (TONs) compared to the homogeneous benchmark reaction. Notably, a threefold higher TON could be achieved for palladium loaded MOF-808 due to increased catalyst stability and the heterogeneous catalyst could efficiently be reused, resulting in a cumulative TON of 1218 after three runs. Additionally, the palladium single-atom active sites on MOF-808 were successfully identified by Fourier transform infrared (FTIR) and extended X-ray absorption fine structure (EXAFS) spectroscopy.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000463759100017 Publication Date 2019-02-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 68 Open Access OpenAccess
Notes ; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no. [720996]. N. V. V., S. S., J. V., B. B. and D. E. D. V. thank the FWO for funding (SB, Aspirant and postdoctoral grants). The electron microscopy work was supported by FWO funding G038116. D. E. D. V. is grateful for KU Leuven support in the frame of the CASAS Metusalem project and a C3 type project. The XAS experiments were performed on beamline BM26A at the European Synchrotron Radiation Facility (ESRF), Grenoble, France. We are grateful to D. Banerjee at the ESRF for providing assistance in using beamline BM26A. Johnson Matthey and S. Bennett are gratefully acknowledged for providing Smopex-102. ; Approved Most recent IF: 8.668
Call Number UA @ admin @ c:irua:159403 Serial 5259
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Author De Jong, M.; Sleegers, N.; Kim, J.; Van Durme, F.; Samyn, N.; Wang, J.; De Wael, K.
Title Electrochemical fingerprint of street samples for fast on-site screening of cocaine in seized drug powders Type A1 Journal article
Year 2016 Publication (up) Chemical science Abbreviated Journal Chem Sci
Volume Issue Pages 1-7
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract We report on a wearable fingertip sensor for on-the-spot identification of cocaine and its cutting agents in street samples. Traditionally, on-site screening is performed by means of colour tests which are difficult to interpret and lack selectivity. By presenting the distinct voltammetric response of cocaine, cutting agents, binary mixtures of cocaine and street samples in solution and powder street samples, we were able to elucidate the electrochemical fingerprint of all these compounds. The new electrochemical concept holds considerable promise as an on-site screening method.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000371021900094 Publication Date 2016-01-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 37 Open Access
Notes ; The authors acknowledge BELSPO for funding the APTADRU project (BR/314/PI/ APTADRU). ; Approved Most recent IF: 8.668
Call Number UA @ admin @ c:irua:130404 Serial 5591
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Author Neyts, E.; Eckert, M.; Bogaerts, A.
Title Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar+ ion kinetic energy Type A1 Journal article
Year 2007 Publication (up) Chemical vapor deposition Abbreviated Journal Chem Vapor Depos
Volume 13 Issue 6/7 Pages 312-318
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000248381800007 Publication Date 2007-07-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.333 Times cited 14 Open Access
Notes Approved Most recent IF: 1.333; 2007 IF: 1.936
Call Number UA @ lucian @ c:irua:64532 Serial 2176
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Author Eckert, M.; Neyts, E.; Bogaerts, A.
Title Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films Type A1 Journal article
Year 2008 Publication (up) Chemical vapor deposition Abbreviated Journal Chem Vapor Depos
Volume 14 Issue 7/8 Pages 213-223
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000259302700008 Publication Date 2008-08-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.333 Times cited 25 Open Access
Notes Approved Most recent IF: 1.333; 2008 IF: 1.483
Call Number UA @ lucian @ c:irua:70001 Serial 2177
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Author Semenov, M.Y.; Khodzher, T.V.; Obolkin, V.A.; Domysheva, V.M.; Golobokova, L.P.; Kobeleva, N.A.; Netsvetaeva, O.G.; Potemkin, V.L.; Van Grieken, R.; Fukuzaki, N.
Title Assessing the acidification risk in the Lake Baikal region Type A1 Journal article
Year 2006 Publication (up) Chemistry and ecology Abbreviated Journal
Volume 22 Issue 1 Pages 1-11
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000236110800001 Publication Date 2006-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0275-7540 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:56510 Serial 7496
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Author Hervieu, M.; Martin, C.; Maignan, A.; Van Tendeloo, G.; Jirak, Z.; Hejtmanek, J.; Barnabe, A.; Thopart, D.; Raveau, B.
Title Structural and magnetotransport transitions in the electron-doped Pr1-xSrxMnO3(0.85\leq x\leq1) manganites Type A1 Journal article
Year 2000 Publication (up) Chemistry and materials Abbreviated Journal Chem Mater
Volume 12 Issue 5 Pages 1456-1462
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The exploration of the Mn4+-rich side of the Pr1-xSrxMnO3 system has allowed the extension of the domain of the cubic perovskite, by using a two-step process, combining synthesis under Ar flow at high temperature and O-2 pressure annealing at lower temperature. We show that these Pr-doped cubic perovskites exhibit a coupled structural (cubic-tetragonal) and magnetic (para-antiferro) transition connected with a resistivity jump at the same temperature. The strong interplay between lattice, charges, and spins for these oxides results from the appearance at low temperature of the distorted C-type antiferromagnetic structure. The Pr1-xSrxMnO3 magnetic phase diagram shows, for 0.9 less than or equal to x less than or equal to 1 (i.e., on the Mn4+-rich side), the existence at low temperature of C- and G-type antiferromagnetism. The absence of ferromagnetic-antiferromagnetic competition explains that magnetoresistante properties are not observed in this system, in contrast to Mn4+-rich Ln(1-x)Ca(x)MnO(3) systems.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000087136800039 Publication Date 2002-07-26
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 24 Open Access
Notes Approved Most recent IF: 9.466; 2000 IF: 3.580
Call Number UA @ lucian @ c:irua:103454 Serial 3198
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Author Rossell, M.D.; Abakumov, A.M.; Van Tendeloo, G.; Pardo, J.A.; Santiso, J.
Title Structure and microstructure of epitaxial Sr4Fe6O13-\delta films on SrTiO3 Type A1 Journal article
Year 2004 Publication (up) Chemistry and materials Abbreviated Journal Chem Mater
Volume 16 Issue Pages 2578-2584
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The crystal structure and the microstructure of epitaxial Sr4Fe6O13+/-delta thin films grown on a single-crystal SrTiO3 substrate by PLD have been investigated. A combination of electron diffraction and high-resolution microscopy allows us to refine the structure and to identify an incommensurate modulation in the Sr4Fe6O13+/-delta films. The incommensurate structure (q = alphaa(m)* approximate to 0.39alpha(m)*, superspace group Xmmm(alpha00)0s0) can be interpreted as an oxygen-deficient modification in the Fe2O2.5 double layers. Moreover, it is shown that the experimentally determined a component of the modulation can be used consistently to estimate the local oxygen content in the Sr4Fe6O13+/-delta films. The compound composition can therefore be described as Sr4Fe6O12+2alpha and the value alpha = 0.39 corresponds to a Sr4Fe6O12.78 composition. The misfit stress along the Sr4Fe6O13+/-delta/SrTiO3 interface is accommodated via both elastic deformation and inelastic mechanisms (misfit dislocations and 90degrees rotation twins). The present results also suggest the existence of SrFeO3 perovskite in the Sr4Fe6O13+/-delta films.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000222252300011 Publication Date 2004-06-22
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 26 Open Access
Notes Approved Most recent IF: 9.466; 2004 IF: 4.103
Call Number UA @ lucian @ c:irua:54770 Serial 3286
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Author Rossell, M.D.; Abakumov, A.M.; Van Tendeloo, G.; Lomakov, M.V.; Istomin, S.Y.; Antipov, E.V.
Title Transmission electron microscopic study of the defect structure in Sr4Fe6O12+\delta compounds with variable oxygen content Type A1 Journal article
Year 2005 Publication (up) Chemistry and materials Abbreviated Journal Chem Mater
Volume 17 Issue Pages 4717-4726
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000231742600024 Publication Date 2005-08-30
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 17 Open Access
Notes Approved Most recent IF: 9.466; 2005 IF: 4.818
Call Number UA @ lucian @ c:irua:54772 Serial 3703
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Author Corbel, G.; Attfield, J.P.; Hadermann, J.; Abakumov, A.M.; Alekseeva, A.M.; Rozova, M.G.; Antipov, E.V.
Title Anion rearrangements in fluorinated Nd2CuO3.5 Type A1 Journal article
Year 2003 Publication (up) Chemistry of materials Abbreviated Journal Chem Mater
Volume 15 Issue Pages 189-195
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000180368000029 Publication Date 2003-01-07
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 9 Open Access
Notes Approved Most recent IF: 9.466; 2003 IF: 4.374
Call Number UA @ lucian @ c:irua:40348 Serial 123
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Author Casavola, M.; van Huis, M.A.; Bals, S.; Lambert, K.; Hens, Z.; Vanmaekelbergh, D.
Title Anisotropic cation exchange in PbSe/CdSe core/shell nanocrystals of different geometry Type A1 Journal article
Year 2012 Publication (up) Chemistry of materials Abbreviated Journal Chem Mater
Volume 24 Issue 2 Pages 294-302
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We present a study of Cd2+-for-Pb2+ exchange in PbSe nanocrystals (NCs) with cube, star, and rod shapes. Prolonged temperature-activated cation exchange results in PbSe/CdSe heterostructured nanocrystals (HNCs) that preserve their specific overall shape, whereas the PbSe core is strongly faceted with dominance of {111} facets. Hence, cation exchange proceeds while the Se anion lattice is preserved, and well-defined {111}/{111} PbSe/CdSe interfaces develop. Interestingly, by quenching the reaction at different stages of the cation exchange new structures have been isolated, such as coreshell nanorods, CdSe rods that contain one or two separated PbSe dots and fully zinc blende CdSe nanorods. The crystallographically anisotropic cation exchange has been characterized by a combined HRTEM/HAADF-STEM study of heterointerface evolution over reaction time and temperature. Strikingly, Pb and Cd are only intermixed at the PbSe/CdSe interface. We propose a plausible model for the cation exchange based on a layer-by-layer replacement of Pb2+ by Cd2+ enabled by a vacancy-assisted cation migration mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000299367500008 Publication Date 2011-11-17
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 136 Open Access
Notes Esteem 026019 Approved Most recent IF: 9.466; 2012 IF: 8.238
Call Number UA @ lucian @ c:irua:94211 Serial 124
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Author Abakumov, A.M.; Batuk, D.; Hadermann, J.; Rozova, M.G.; Sheptyakov, D.V.; Tsirlin, A.A.; Niermann, D.; Waschowski, F.; Hemberger, J.; Van Tendeloo, G.; Antipov, E.V.
Title Antiferroelectric (Pb,Bi)1-xFe1+xO3-y perovskites modulated by crystallographic shear planes Type A1 Journal article
Year 2011 Publication (up) Chemistry of materials Abbreviated Journal Chem Mater
Volume 23 Issue 2 Pages 255-265
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We demonstrate for the first time a possibility to vary the anion content in perovskites over a wide range through a long-range-ordered arrangement of crystallographic shear (CS) planes. Anion-deficient perovskites (Pb,Bi)1−xFe1+xO3−y with incommensurately modulated structures were prepared as single phases in the compositional range from Pb0.857Bi0.094Fe1.049O2.572 to Pb0.409Bi0.567Fe1.025O2.796. Using a combination of electron diffraction and high-resolution scanning transmission electron microscopy, we constructed a superspace model describing a periodic arrangement of the CS planes. The model was verified by refinement of the Pb0.64Bi0.32Fe1.04O2.675 crystal structure from neutron powder diffraction data ((3 + 1)D S.G. X2/m(α0γ), X = [1/2,1/2,1/2,1/2], a = 3.9082(1) Å, b = 3.90333(8) Å, c = 4.0900(1) Å, β = 91.936(2)°, q = 0.05013(4)a* + 0.09170(3)c* at T = 700 K, RP = 0.036, RwP = 0.048). The (Pb,Bi)1−xFe1+xO3−y structures consist of perovskite blocks separated by CS planes confined to nearly the (509)p perovskite plane. Along the CS planes, the perovskite blocks are shifted with respect to each other over the 1/2[110]p vector that transforms the corner-sharing connectivity of the FeO6 octahedra in the perovskite framework to an edge-sharing connectivity of the FeO5 pyramids at the CS plane, thus reducing the oxygen content. Variation of the chemical composition in the (Pb,Bi)1−xFe1+xO3−y series occurs mainly because of a changing thickness of the perovskite block between the interfaces, that can be expressed through the components of the q vector as Pb6γ+2αBi1−7γ−αFe1+γ−αO3−3γ−α. The Pb, Bi, and Fe atoms are subjected to strong displacements occurring in antiparallel directions on both sides of the perovskite blocks, resulting in an antiferroelectric-type structure. This is corroborated by the temperature-, frequency-, and field-dependent complex permittivity measurements. Pb0.64Bi0.32Fe1.04O2.675 demonstrates a remarkably high resistivity >0.1 T Ω cm at room temperature and orders antiferromagnetically below TN = 608(10) K.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000286160800018 Publication Date 2010-12-23
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 29 Open Access
Notes Approved Most recent IF: 9.466; 2011 IF: 7.286
Call Number UA @ lucian @ c:irua:88651 Serial 136
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