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Author Petrishcheva, E.; Tiede, L.; Schweinar, K.; Habler, G.; Li, C.; Gault, B.; Abart, R.
Title Spinodal decomposition in alkali feldspar studied by atom probe tomography Type A1 Journal article
Year 2020 Publication Physics And Chemistry Of Minerals Abbreviated Journal Phys Chem Miner
Volume 47 Issue (down) 7 Pages Unsp 30
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We used atom probe tomography to complement electron microscopy for the investigation of spinodal decomposition in alkali feldspar. To this end, gem-quality alkali feldspar of intermediate composition with a mole fraction of a(K) = 0.43 of the K end-member was prepared from Madagascar orthoclase by ion-exchange with (NaK)Cl molten salt. During subsequent annealing at 550 degrees C and close to ambient pressure the ion-exchanged orthoclase unmixed producing a coherent lamellar intergrowth of Na-rich and K-rich lamellae. The chemical separation was completed, and equilibrium Na-K partitioning between the different lamellae was attained within four days, which was followed by microstructural coarsening. After annealing for 4 days, the wavelength of the lamellar microstructure was approximate to 17 nm and it increased to approximate to 30 nm after annealing for 16 days. The observed equilibrium compositions of the Na-rich and K-rich lamellae are in reasonable agreement with an earlier experimental determination of the coherent solvus. The excess energy associated with compositional gradients at the lamellar interfaces was quantified from the initial wavelength of the lamellar microstructure and the lamellar compositions as obtained from atom probe tomography using the Cahn-Hilliard theory. The capability of atom probe tomography to deliver quantitative chemical compositions at nm resolution opens new perspectives for studying the early stages of exsolution. In particular, it helps to shed light on the phase relations in nm scaled coherent intergrowth.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000540150400001 Publication Date 2020-06-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0342-1791 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.4 Times cited Open Access OpenAccess
Notes ; Open access funding provided by Austrian Science Fund (FWF). This project was funded by the FWF Project P28238-N29. KS acknowledges IMPRS-SurMat for funding. Uwe Tezins, Andreas Sturm and Christian Bross are acknowledged for their support at the FIB & APT facilities at MPIE. We gratefully acknowledge the thorough and constructive reviews by Herbert Kroll and Luis Sanchez Munoz, who substantially contributed to improving an earlier version of the manuscript. ; Approved Most recent IF: 1.4; 2020 IF: 1.521
Call Number UA @ admin @ c:irua:170208 Serial 6611
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Author Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C.
Title Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue (down) 7 Pages 4205-4216
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000621595300016 Publication Date 2021-01-18
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 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @c:irua:176672 Serial 6742
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Author Markowicz, A.A.; Storms, H.M.; Van Grieken, R.E.
Title Absorption correction in electron probe x-ray microanalysis of thin samples Type A1 Journal article
Year 1986 Publication Analytical chemistry Abbreviated Journal
Volume 58 Issue (down) 7 Pages 1282-1285
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1986C594100007 Publication Date 2005-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116524 Serial 7409
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Author Blondiaux, E.; Bomon, J.; Smolen, M.; Kaval, N.; Lemière, F.; Sergeyev, S.; Diels, L.; Sels, B.; Maes, B.U.W.
Title Bio-based aromatic amines from lignin-derived monomers Type A1 Journal article
Year 2019 Publication ACS Sustainable Chemistry and Engineering Abbreviated Journal
Volume 7 Issue (down) 7 Pages 6906-6916
Keywords A1 Journal article; Engineering sciences. Technology; Organic synthesis (ORSY); Sustainable Energy, Air and Water Technology (DuEL)
Abstract A new approach to synthesize valuable 3,4-dialkoxyanilines and alkyl propionates from lignin-derived 4-propylguaiacol and -catechol with overall isolated yields up to 65% has been described. The strategy is based on the introduction of nitrogen via a Beckmann rearrangement. Amino introduction therefore coincides with a C-defunctionalization reaction; overall a replacement of the propyl chain by an amino group is obtained. The process only requires cheap bulk chemicals as reagents/reactants and does not involve column chromatography to purify the reaction products. Furthermore, all carbon atoms from the biorenewable lignin-derived monomers are transformed into valuable compounds. Greenness was assessed by performing a Green Metrics analysis on two dialkoxyanilines. A comparison was made with literature routes for these compounds starting from a petrochemical substrate.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000463462100050 Publication Date 2019-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2168-0485 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:159378 Serial 7556
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Author van Espen, P.; Van 't dack, L.; Adams, F.; Van Grieken, R.
Title Effective sample weight from scatter peaks in energy-dispersive x-ray fluorescence Type A1 Journal article
Year 1979 Publication Analytical chemistry Abbreviated Journal
Volume 51 Issue (down) 7 Pages 961-967
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1979GW66100047 Publication Date 2005-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:111404 Serial 7841
Permanent link to this record
 
 
Author Jochems, P.; Satyawali, Y.; Diels, L.; Dejonghe, W.
Title Enzyme immobilization on/in polymeric membranes : status, challenges and perspectives in biocatalytic membrane reactors (BMRs) Type A1 Journal article
Year 2011 Publication Green chemistry : cutting-edge research for a greener sustainable future Abbreviated Journal
Volume 13 Issue (down) 7 Pages 1609-1623
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Immobilization of enzymes is beneficial in terms of improving the process economics by enabling enzyme re-use and enhancing overall productivity and robustness. Increasingly, membranes are thought to be good supports for enzyme immobilization. These resulting biocatalytic membranes are integrated in reactors known as biocatalytic membrane reactors (BMRs) which enable the integration of biocatalysis and separation. Often the available commercial membranes require modifications to make them suitable for enzyme immobilization. Different immobilization techniques can be used on such suitable membranes, but no general rules exist for making a choice between them. Despite the advantages of BMR application, there are some issues which need to be addressed in order to achieve up-scaling of such systems. In this review, the different aspects of enzyme immobilization on membranes are discussed to show the complexity of this interdisciplinary technology. In addition, the existing issues which require further investigation are highlighted.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000292450600002 Publication Date 2011-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9262; 1463-9270 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:89567 Serial 7930
Permanent link to this record
 
 
Author Marguí, E.; Fontàs, C.; van Meel, K.; Van Grieken, R.; Queralt, I.; Hidalgo, M.
Title High-energy polarized-beam energy-dispersive X-ray fluorescence analysis combined with activated thin layers for cadmium determination at trace levels in complex environmental liquid samples Type A1 Journal article
Year 2008 Publication Analytical chemistry Abbreviated Journal
Volume 80 Issue (down) 7 Pages 2357-2364
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000254593500015 Publication Date 2008-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:68425 Serial 8032
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Author Swaenen, M.; Stefaniak, E.A.; Frost, R.; Worobiec, A.; Van Grieken, R.
Title Investigation of inclusions trapped inside Libyan desert glass by Raman microscopy Type A1 Journal article
Year 2010 Publication Analytical and bioanalytical chemistry Abbreviated Journal
Volume 397 Issue (down) 7 Pages 2659-2665
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Several specimens of Libyan desert glass (LDG), an enigmatic natural glass from Egypt, were subjected to investigation by micro-Raman spectroscopy. The spectra of inclusions inside the LDG samples were successfully measured through the layers of glass and the mineral species were identified on this basis. The presence of cristobalite as typical for high-temperature melt products was confirmed, together with co-existing quartz. TiO2 was determined in two polymorphic species rutile and anatase. Micro-Raman spectroscopy proved also the presence of minerals unusual for high-temperature glasses such as anhydrite and aragonite.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000280122100004 Publication Date 2010-01-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1618-2642; 1618-2650 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:83276 Serial 8125
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Author Ma, X.; Pavlidis, G.; Dillon, E.; Beltran, V.; Schwartz, J.J.; Thoury, M.; Borondics, F.; Sandt, C.; Kjoller, K.; Berrie, B.H.; Centrone, A.
Title Micro to nano : multiscale IR analyses reveal zinc soap heterogeneity in a 19th-century painting by Corot Type A1 Journal article
Year 2022 Publication Analytical chemistry Abbreviated Journal
Volume 94 Issue (down) 7 Pages 3103-3110
Keywords A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Formation and aggregation of metal carboxylates (metal soaps) can degrade the appearance and integrity of oil paints, challenging efforts to conserve painted works of art. Endeavors to understand the root cause of metal soap formation have been hampered by the limited spatial resolution of Fourier transform infrared microscopy (mu-FTIR). We overcome this limitation using optical photothermal infrared spectroscopy (O-PTIR) and photothermal-induced resonance (PTIR), two novel methods that provide IR spectra with approximate to 500 and approximate to 10 nm spatial resolutions, respectively. The distribution of chemical phases in thin sections from the top layer of a 19th-century painting is investigated at multiple scales (mu-FTIR approximate to 10(2) mu m(3), O-PTIR approximate to 10(-1) mu m(3), PTIR approximate to 10(-5) mu m(3)). The paint samples analyzed here are found to be mixtures of pigments (cobalt green, lead white), cured oil, and a rich array of intermixed, small (often << 0.1 mu m(3)) zinc soap domains. We identify Zn stearate and Zn oleate crystalline soaps with characteristic narrow IR peaks (approximate to 1530-1558 cm(-1)) and a heterogeneous, disordered, water-permeable, tetrahedral zinc soap phase, with a characteristic broad peak centered at approximate to 1596 cm(-1). We show that the high signal-to-noise ratio and spatial resolution afforded by O-PTIR are ideal for identifying phase-separated (or locally concentrated) species with low average concentration, while PTIR provides an unprecedented nanoscale view of distributions and associations of species in paint. This newly accessible nanocompositional information will advance our knowledge of chemical processes in oil paint and will stimulate new art conservation practices.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000766206700011 Publication Date 2022-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved no
Call Number UA @ admin @ c:irua:187380 Serial 8897
Permanent link to this record
 
 
Author Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
Title The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules Type A1 Journal article
Year 2018 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 672-673 Issue (down) 672-673 Pages 39-46
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000432614700007 Publication Date 2018-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.062 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 2.062
Call Number UA @ lucian @ c:irua:151478 Serial 5044
Permanent link to this record
 
 
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 Chemical vapor deposition Abbreviated Journal Chem Vapor Depos
Volume 13 Issue (down) 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
Permanent link to this record
 
 
Author Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
Title Mg1-xRhB, a new boridometallide with 2D polyanion Type A1 Journal article
Year 2005 Publication Zeitschrift für anorganische und allgemeine Chemie Abbreviated Journal Z Anorg Allg Chem
Volume 631 Issue (down) 6/7 Pages 1047-1054
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Leipzig Editor
Language Wos 000228931900010 Publication Date 2005-04-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0044-2313;1521-3749; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.144 Times cited 13 Open Access
Notes Iap V-1 Approved Most recent IF: 1.144; 2005 IF: 1.202
Call Number UA @ lucian @ c:irua:52374 Serial 3543
Permanent link to this record
 
 
Author Lemmens, H.; Czank, M.; Van Tendeloo, G.; Amelinckx, S.
Title Defect structure of the low temperature α-cristobalite phase and the cristobalite <-> tridymite transformation in (Si-Ge)O2 Type A1 Journal article
Year 2000 Publication Physics and chemistry of minerals Abbreviated Journal Phys Chem Miner
Volume 27 Issue (down) 6 Pages 386-397
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000087959700004 Publication Date 2002-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0342-1791;1432-2021; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.521 Times cited 5 Open Access
Notes Approved Most recent IF: 1.521; 2000 IF: 1.513
Call Number UA @ lucian @ c:irua:54725 Serial 622
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Author Philippaerts, A.; Goossens, S.; Vermandel, W.; Tromp, M.; Turner, S.; Geboers, J.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F.
Title Design of Ru-zeolites for hydrogen-free production of conjugated linoleic acid Type A1 Journal article
Year 2011 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 4 Issue (down) 6 Pages 757-767
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract While conjugated vegetable oils are currently used as additives in the drying agents of oils and paints, they are also attractive molecules for making bio-plastics. Moreover, conjugated oils will soon be accepted as nutritional additives for functional food products. While current manufacture of conjugated vegetable oils or conjugated linoleic acids (CLAs) uses a homogeneous base as isomerisation catalyst, a heterogeneous alternative is not available today. This contribution presents the direct production of CLAs over Ru supported on different zeolites, varying in topology (ZSM-5, BETA, Y), Si/Al ratio and countercation (H+, Na+, Cs+). Ru/Cs-USY, with a Si/Al ratio of 40, was identified as the most active and selective catalyst for isomerisation of methyl linoleate (cis-9,cis-12 (C18:2)) to CLA at 165 °C. Interestingly, no hydrogen pre-treatment of the catalyst or addition of hydrogen donors is required to achieve industrially relevant isomerisation productivities, namely, 0.7 g of CLA per litre of solvent per minute. Moreover, the biologically most active CLA isomers, namely, cis-9,trans-11, trans-10,cis-12 and trans-9,trans-11, were the main products, especially at low catalyst concentrations. Ex situ physicochemical characterisation with CO chemisorption, extended X-ray absorption fine structure measurements, transmission electron microscopy analysis, and temperature-programmed oxidation reveals the presence of highly dispersed RuO2 species in Ru/Cs-USY(40).
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000292214000009 Publication Date 2011-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1864-5631; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 24 Open Access
Notes Fwo Approved Most recent IF: 7.226; 2011 IF: 6.827
Call Number UA @ lucian @ c:irua:90352 Serial 660
Permanent link to this record
 
 
Author Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G.
Title Establishing uniform acceptance in force biased Monte Carlo simulations Type A1 Journal article
Year 2012 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput
Volume 8 Issue (down) 6 Pages 1865-1869
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000305092400002 Publication Date 2012-05-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9618;1549-9626; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited 20 Open Access
Notes Approved Most recent IF: 5.245; 2012 IF: 5.389
Call Number UA @ lucian @ c:irua:99090 Serial 1082
Permanent link to this record
 
 
Author Lueangchaichaweng, W.; Brooks, N.R.; Fiorilli, S.; Gobechiya, E.; Lin, K.; Li, L.; Parres-Esclapez, S.; Javon, E.; Bals, S.; Van Tendeloo, G.; Martens, J.A.; Kirschhock, C.E.A.; Jacobs, P.A.; Pescarmona, P.P.;
Title Gallium oxide nanorods : novel, template-free synthesis and high catalytic activity in epoxidation reactions Type A1 Journal article
Year 2014 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
Volume 53 Issue (down) 6 Pages 1585-1589
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Gallium oxide nanorods with unprecedented small dimensions (20-80nm length and 3-5nm width) were prepared using a novel, template-free synthesis method. This nanomaterial is an excellent heterogeneous catalyst for the sustainable epoxidation of alkenes with H2O2, rivaling the industrial benchmark microporous titanosilicate TS-1 with linear alkenes and being much superior with bulkier substrates. A thorough characterization study elucidated the correlation between the physicochemical properties of the gallium oxide nanorods and their catalytic performance, and underlined the importance of the nanorod morphology for generating a material with high specific surface area and a high number of accessible acid sites.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000330558400021 Publication Date 2014-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 61 Open Access OpenAccess
Notes START 1; Methusalem; Prodex; IAP-PAI; and the ERC (grant number 24691-COUNTATOMS and grant number 335078-COLOURATOM) projects; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 11.994; 2014 IF: 11.261
Call Number UA @ lucian @ c:irua:115726 Serial 1314
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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 Chemical science Abbreviated Journal Chem Sci
Volume 6 Issue (down) 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
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Author Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S.
Title Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas Type A1 Journal article
Year 2010 Publication Pure and applied chemistry Abbreviated Journal Pure Appl Chem
Volume 82 Issue (down) 6 Pages 1283-1299
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000279063900010 Publication Date 2010-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1365-3075;0033-4545; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.626 Times cited 13 Open Access
Notes Approved Most recent IF: 2.626; 2010 IF: 2.134
Call Number UA @ lucian @ c:irua:82108 Serial 2134
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Author de Clippel, F.; Harkiolakis, A.; Ke, X.; Vosch, T.; Van Tendeloo, G.; Baron, G.V.; Jacobs, P.A.; Denayer, J.F.M.; Sels, B.F.
Title Molecular sieve properties of mesoporous silica with intraporous nanocarbon Type A1 Journal article
Year 2010 Publication Chemical communications Abbreviated Journal Chem Commun
Volume 46 Issue (down) 6 Pages 928-930
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Biporous carbonsilica materials (CSM) with molecular sieve properties and high sorption capacity were developed by synthesizing nano-sized carbon crystallites in the mesopores of Al-MCM-41.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000274070800024 Publication Date 2009-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-7345;1364-548X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.319 Times cited 21 Open Access
Notes Fwo; Iap Approved Most recent IF: 6.319; 2010 IF: 5.787
Call Number UA @ lucian @ c:irua:80994 Serial 2182
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Author Caignaert, V.; Abakumov, A.M.; Pelloquin, D.; Pralong, V.; Maignan, A.; Van Tendeloo, G.; Raveau, B.
Title A new mixed-valence ferrite with a cubic structure, YBaFe4O7: spin-glass-like behavior Type A1 Journal article
Year 2009 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 21 Issue (down) 6 Pages 1116-1122
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new mixed-valence ferrite, YBaFe4O7, has been synthesized. Its unique cubic structure, with a = 8.9595(2) Å, is closely related to that of the hexagonal 114 oxides YBaCo4O7 and CaBaFe4O7. It consists of corner-sharing FeO4 tetrahedra, forming triangular and kagome layers parallel to (111)C. In fact, the YBaFe4O7 and CaBaFe4O7 structures can be described as two different ccc and chch close packings of [BaO3]∞ and [O4]∞ layers, respectively, whose tetrahedral cavities are occupied by Fe2+/Fe3+ cations. The local structure of YBaFe4O7 is characterized by a large amount of stacking faults originating from the presence of hexagonal layers in the ccc cubic close-packed YBaFe4O7 structure. In this way, they belong to the large family of spinels and hexagonal ferrites studied for their magnetic properties. Differently from all the ferrites and especially from CaBaFe4O7, which are ferrimagnetic, YBaFe4O7 is an insulating spin glass with Tg = 50 K.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000264310900019 Publication Date 2009-02-25
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 39 Open Access
Notes Esteem 026019 Approved Most recent IF: 9.466; 2009 IF: 5.368
Call Number UA @ lucian @ c:irua:76432 Serial 2325
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Author Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue (down) 6 Pages 2588-2596
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000329926700040 Publication Date 2013-12-03
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 47 Open Access
Notes Fwo; Goa; Hercules Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:114829 Serial 2525
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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 Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 189 Issue (down) 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
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Author Van de Vyver, S.; Geboers, J.; Dusselier, M.; Schepers, H.; Vosch, T.; Zhang, L.; Van Tendeloo, G.; Jacobs, P.A.; Sels, B.F.
Title Selective bifunctional catalytic conversion of cellulose over reshaped ni particles at the tip of carbon nanofibers Type A1 Journal article
Year 2010 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 3 Issue (down) 6 Pages 698-701
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000279753300011 Publication Date 2010-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1864-5631;1864-564X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 136 Open Access
Notes Approved Most recent IF: 7.226; 2010 IF: 6.325
Call Number UA @ lucian @ c:irua:95657 Serial 2962
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Author Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O.
Title Spectroscopy and defect identification for fluorinated carbon nanotubes Type A1 Journal article
Year 2009 Publication ChemPhysChem : a European journal of chemical physics and physical chemistry Abbreviated Journal Chemphyschem
Volume 10 Issue (down) 6 Pages 920-925
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio-frequency (rf) plasma. High-resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High-resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000265469200011 Publication Date 2009-03-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1439-4235;1439-7641; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.075 Times cited 14 Open Access
Notes Iuap; Fwo Approved Most recent IF: 3.075; 2009 IF: 3.453
Call Number UA @ lucian @ c:irua:77315 Serial 3073
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Author Matthai, C.C.; March, N.H.; Lamoen, D.
Title Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge Type A1 Journal article
Year 2009 Publication Physics and chemistry of liquids Abbreviated Journal Phys Chem Liq
Volume 47 Issue (down) 6 Pages 607-613
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000273047400003 Publication Date 2009-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 1 Open Access
Notes BoF Approved Most recent IF: 1.145; 2009 IF: 0.580
Call Number UA @ lucian @ c:irua:80653 Serial 3376
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Author Nikolaev, A.V.; Michel, K.H.
Title Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs Type A1 Journal article
Year 2005 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 122 Issue (down) 6 Pages 064310-64314
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000226918100018 Publication Date 2005-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 11 Open Access
Notes Approved Most recent IF: 2.965; 2005 IF: 3.138
Call Number UA @ lucian @ c:irua:102740 Serial 3377
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Author Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
Title Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite Type A1 Journal article
Year 2007 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 126 Issue (down) 6 Pages 064304,1-15
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000244250200008 Publication Date 2007-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 14 Open Access
Notes Approved Most recent IF: 2.965; 2007 IF: 3.044
Call Number UA @ lucian @ c:irua:63628 Serial 3381
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Author El Shinawi, H.; Bertha, A.; Hadermann, J.; Herranz, T.; Santos, B.; Marco, J.F.; Berry, F.J.; Greaves, C.
Title Synthesis and characterization of La1+xSr2-xCoMnO7-\delta (x=0,0.2; \delta=0,1) Type A1 Journal article
Year 2010 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 183 Issue (down) 6 Pages 1347-1353
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The n=2 Ruddlesden-Popper phases LaSr(2)CoMnO(7) and La(1 2)Sr(1 8)CoMnO(7) have been synthesized by a sol-gel method The O6-type phases LaSr(2)CoMnO(6) and La(1 2)Sr(1 8)CoMnO(6) were produced by reduction of the 07 phases under a hydrogen atmosphere The materials crystallize in the tetragonal I4/mmm space group with no evidence of long-range cation order in the neutron and electron diffraction data Oxygen vacancies in the reduced materials are located primarily at the common apex of the double perovskite layers giving rise to square pyramidal coordination around cobalt and manganese ions. The oxidation states Co(3+)/Mn(4+) and Co(2+)/Mn(3+) predominate in the as-prepared and reduced materials, respectively The materials are spin glasses at low temperature and the dominant magnetic interactions change from ferro- to antiferromagnetic following reduction (C) 2010 Elsevier Inc All rights reserved
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000278750100021 Publication Date 2010-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 5 Open Access
Notes Approved Most recent IF: 2.299; 2010 IF: 2.261
Call Number UA @ lucian @ c:irua:99209 Serial 3417
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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 Chemical science Abbreviated Journal Chem Sci
Volume 1 Issue (down) 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
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Author Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A.
Title Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation Type A1 Journal article
Year 2011 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 23 Issue (down) 6 Pages 1414-1423
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000288291400011 Publication Date 2011-02-23
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 9 Open Access
Notes Iwt; Fwo; Esteem 026019; Iap Approved Most recent IF: 9.466; 2011 IF: 7.286
Call Number UA @ lucian @ c:irua:87642 Serial 3605
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