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	Author	Aerts, R.; Martens, T.; Bogaerts, A.
	Title	Influence of vibrational states on CO₂ splitting by dielectric barrier discharges			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	44	Pages	23257-23273
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000310769300012	Publication Date	2012-10-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	112	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101764			Serial	1659
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	Author	Ati, M.; Sathiya, M.; Boulineau, S.; Reynaud, M.; Abakumov, A.; Rousse, G.; Melot, B.; Van Tendeloo, G.; Tarascon, J.-M.
	Title	Understanding and promoting the rapid preparation of the triplite-phase of LiFeSO₄F for use as a large-potential Fe cathode			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	44	Pages	18380-18387
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The development of new electrode materials, which are composed of Earth-abundant elements and that can be made via eco-efficient processes, is becoming absolutely necessary for reasons of sustainable production. The 3.9 V triplite-phase of LiFeSO4F, compared to the 3.6 V tavorite-phase, could satisfy this requirement provided the currently complex synthetic pathway can be simplified. Here, we present our work aiming at better understanding the reaction mechanism that govern its formation as a way to optimize its preparation. We first demonstrate, using complementary X-ray diffraction and transmission electron microscopy studies, that triplite-LiFeSO4F can nucleate from tavorite-LiFeSO4F via a reconstructive process whose kinetics are significantly influenced by moisture and particle morphology. Perhaps the most spectacular finding is that it is possible to prepare electrochemically active triplite-LiFeSO4F from anhydrous precursors using either reactive spark plasma sintering (SPS) synthesis in a mere 20 min at 320 degrees C or room temperature ball milling for 3 h. These new pathways appear to be strongly driven by the easy formation of a disordered phase with higher entropy, as both techniques trigger disorder via rapid annealing steps or defect creation. Although a huge number of phases adopts the tavorite structure-type, this new finding offers both a potential way to prepare new compositions in the triplite structure and a wealth of opportunities for the synthesis of new materials which could benefit many domains beyond energy storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000310720900041	Publication Date	2012-10-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	36	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:105147			Serial	3802
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	Author	Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N.
	Title	Fluid simulation of the phase-shift effect in Ar/CF₄ capacitively coupled plasmas			Type	A1 Journal article
	Year	2012	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	45	Issue	48	Pages	485204
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-dimensional self-consistent fluid model combined with the full set of Maxwell equations is employed to investigate an Ar/CF4 capacitively coupled plasma, focusing on the phase-shift effect on the plasma characteristics at various frequencies and gas mixture ratios. When the discharge is sustained by a single frequency at 13.56 MHz in an Ar/CF4 mixture with a ratio of 0.9/0.1, no obvious difference is detected between the electron densities obtained in the so-called electrostatic model (with only the static electric fields taken into account) and the electromagnetic model (which includes the electromagnetic effects). However, as the frequency increases to 60 and 100 MHz, the difference becomes distinct, due to the significant influence of the electromagnetic effects. The phase-shift effect on the plasma radial uniformity has also been investigated in a dual frequency discharge, i.e. when the top driven source is switched on with a phase difference phiv ranging from 0 to π, in the frequency range 13.56100 MHz. At low concentration of CF4 (10%), Ar+ ions are the major positive ions in the entire range of frequencies. When the frequency is low, i.e. 13.56 MHz, the Ar+ density exhibits an off-axis peak at phiv = 0 due to the edge effect, and a better uniformity caused by the phase-shift modulation is obtained at phiv = π. At 60 MHz, the Ar+ density varies from edge-peaked at phiv = 0 to uniform (i.e. at phiv = 0.53π), and finally at phiv = π, a broad maximum is observed at the centre due to the standing-wave effect. As the frequency increases to 100 MHz, the best radial uniformity is reached at 0.25π, and the maximum moves again towards the radial wall in the reverse-phase case (phiv = π) due to the dominant skin effect. When the frequency is fixed at 100 MHz, the phase-shift control shows a different behaviour at a high concentration of CF4. For instance, the ${\rm CF}_3
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000311148300011	Publication Date	2012-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727;1361-6463;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 2.588; 2012 IF: 2.528
	Call Number	UA @ lucian @ c:irua:101754			Serial	1232
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Latimer, M.L.; Xiao, Z.L.; Kwok, W.K.; Peeters, F.M.
	Title	Large magnetoresistance oscillations in mesoscopic superconductors due to current-excited moving vortices			Type	A1 Journal article
	Year	2012	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	109	Issue	5	Pages	057004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We show in the case of a superconducting Nb ladder that a mesoscopic superconductor typically exhibits magnetoresistance oscillations whose amplitude and temperature dependence are different from those stemming from the Little-Parks effect. We demonstrate that these large resistance oscillations (as well as the monotonic background on which they are superimposed) are due to current-excited moving vortices, where the applied current in competition with the oscillating Meissner currents imposes or removes the barriers for vortex motion in an increasing magnetic field. Because of the ever present current in transport measurements, this effect should be considered in parallel with the Little-Parks effect in low-critical temperature (T-c) samples, as well as with recently proposed thermal activation of dissipative vortex-antivortex pairs in high-T-c samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000306994900024	Publication Date	2012-07-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	65	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP) (theory) and by the U. S. Department of Energy (DOE) Award No. DE-FG02-06ER46334 (experiment). G. R. B. acknowledges individual grant from FWO-Vl. W. K. K. acknowledges support from DOE BES under Contract No. DE-AC02-06CH11357, which also funds Argonne's Center for Nanoscale Materials (CNM) where the focused-ion-beam milling was performed. ;			Approved	Most recent IF: 8.462; 2012 IF: 7.943
	Call Number	UA @ lucian @ c:irua:100832			Serial	1780
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	Author	Tinck, S.; Bogaerts, A.
	Title	Modeling SiH₄/O₂/Ar inductively coupled plasmas used for filling of microtrenches in shallow trench isolation (STI)			Type	A1 Journal article
	Year	2012	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	9	Issue	5	Pages	522-539
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Modeling results are presented to gain a better insight in the properties of a SiH4/O2/Ar inductively coupled plasma (ICP) and how it interacts with a silicon substrate (wafer), as applied in the microelectronics industry for the fabrication of electronic devices. The SiH4/O2/Ar ICP is used for the filling of microtrenches with isolating material (SiO2), as applied in shallow trench isolation (STI). In this article, a detailed reaction set that describes the plasma chemistry of SiH4/O2/Ar discharges as well as surface processes, such as sputtering, oxidation, and deposition, is presented. Results are presented on the plasma properties during the plasma enhanced chemical vapor deposition process (PECVD) for different gas ratios, as well as on the shape of the filled trenches and the surface compositions of the deposited layers. For the operating conditions under study it is found that the most important species accounting for deposition are SiH2, SiH3O, SiH3 and SiH2O, while SiH+2, SiH+3, O+2 and Ar+ are the dominant species for sputtering of the surface. By diluting the precursor gas (SiH4) in the mixture, the deposition rate versus sputtering rate can be controlled for a desired trench filling process. From the calculation results it is clear that a high deposition rate will result in undesired void formation during the trench filling, while a small deposition rate will result in undesired trench bottom and mask damage by sputtering. By varying the SiH4/O2 ratio, the chemical composition of the deposited layer will be influenced. However, even at the highest SiH4/O2 ratio investigated (i.e., 3.2:1; low oxygen content), the bulk deposited layer consists mainly of SiO2, suggesting that low-volatile silane species deposit first and subsequently become oxidized instead of being oxidized first in the plasma before deposition. Finally, it was found that the top surface of the deposited layer contained less oxygen due to preferential sputtering of O atoms, making the top layer more Si-rich. However, this effect is negligible at a SiH4/O2 ratio of 2:1 or lower.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000303858100010	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 2.846; 2012 IF: 3.730
	Call Number	UA @ lucian @ c:irua:99127			Serial	2142
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	Author	Lebedev, O.I.; Turner, S.; Liu, S.; Cool, P.; Van Tendeloo, G.
	Title	New nano-architectures of mesoporous silica spheres analyzed by advanced electron microscopy			Type	A1 Journal article
	Year	2012	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	4	Issue	5	Pages	1722-1727
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Using template-containing silica microspheres as a precursor, novel ordered mesoporous silica nanoparticles with a narrow pore size distribution and high crystallinity have been synthesized by various hydrothermal merging processes. Several architectures like chains, dumbbells, triangles, squares and flowers have been discovered. The linking mechanisms of these interacting silica spheres leading to the formation of ordered nano-structures are studied by HRTEM, HAADF-STEM and electron tomography and a plausible model is presented for several merging processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000300433700051	Publication Date	2011-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	5	Open Access
	Notes	Fwo			Approved	Most recent IF: 7.367; 2012 IF: 6.233
	Call Number	UA @ lucian @ c:irua:95038			Serial	2328
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	Author	Fang, C.M.; van Huis, M.A.; Thijsse, B.J.; Zandbergen, H.W.
	Title	Stability and crystal structures of iron carbides : a comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	5	Pages	054116-054116,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000300931900004	Publication Date	2012-02-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97201			Serial	3117
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	Author	Pachoud, E.; Bréard, Y.; Martin, C.; Maignan, A.; Abakumov, A.M.; Suard, E.; Smith, R.I.; Suchomel, M.R.
	Title	Bi_0.75Sr_0.25FeO_3-\delta : revealing order/disorder phenomena by combining diffraction techniques			Type	A1 Journal article
	Year	2012	Publication	Solid state communications	Abbreviated Journal	Solid State Commun
	Volume	152	Issue	5	Pages	331-336
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The local and long range structure of polycrystalline samples of Bi0.75Sr0.25FeO3-delta has been probed by neutron and synchrotron X-ray diffraction coupled with transmission electron microscopy. It is found that the long range structure on average can be described by the cubic space group Pm-3m (a(p) congruent to 3.951 angstrom). However, the refinements revealed large atomic displacements for the (Bi, Sr) cations and the oxygen atoms from their ideal positions. The electron microscopy study indicates the existence of local phenomena like local ordering of oxygen vacancies, which are segregated at the randomly spaced parallel (FeO2-delta) planes, or the existence of region of different symmetry, probably R3c. At room temperature, the compound exhibits G-type antiferromagnetism (T-N congruent to 650 K) with a magnetic moment of congruent to 3.7 mu(B). (C) 2012 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000301329200001	Publication Date	2011-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.554	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 1.554; 2012 IF: 1.534
	Call Number	UA @ lucian @ c:irua:97820			Serial	3516
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	Author	Cagno, S.; Favaretto, L.; Mendera, M.; Izmer, A.; Vanhaecke, F.; Janssens, K.
	Title	Evidence of early medieval soda ash glass in the archaeological site of San Genesio (Tuscany)			Type	A1 Journal article
	Year	2012	Publication	Journal of archaeological science	Abbreviated Journal	J Archaeol Sci
	Volume	39	Issue	5	Pages	1540-1552
	Keywords	A1 Journal article; Philosophy; History; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The early medieval period marks an important turning point in the history of glassmaking, since it comprises the transition period between the mineral-based silica-soda-lime glass of the Roman tradition and the plant ash-based glass. With the aim of expanding the knowledge on the glass recipes and technologies of this period, 37 glass samples were analyzed, originating from the archaeological excavations of San Genesio (Tuscany) and dated from the fourth to the eleventh century. The major and minor element concentrations were measured with SEM-EDX, while the trace elements were quantified with LA-ICP-MS. The results were compared with published compositions of glass samples of similar age in order to highlight differences and similarities. The results offer a very interesting view on the glass circulation in the religious/residential/manufacturing center of San Genesio in the early medieval period. Most of the glass has a typical late-Roman composition, but some glass fragments are identified as soda ash glass. These are among the earliest medieval ash-fluxed glasses ever found in the Italian peninsula. (C) 2011 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000301620900034	Publication Date	2012-01-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0305-4403	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.602	Times cited	24	Open Access
	Notes	; This research was supported by the Interuniversity Attraction Poles Programme – Belgian Science Policy (IUAP VI/16). The text also presents results of GOA “XANES meets ELNES” (Research Fund University of Antwerp, Belgium) and from FWO (Brussels, Belgium) projects no. G.0704.08 and G.01769.09. ;			Approved	Most recent IF: 2.602; 2012 IF: 1.889
	Call Number	UA @ admin @ c:irua:98251			Serial	5618
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	Author	Abreu, Y.; Cruz, C.M.; van Espen, P.; Pérez, C.; Piñera, I.; Leyva, A.; Cabal, A.E.
	Title	Electric field gradient calculations in ZnO samples implanted with ¹¹¹In(¹¹¹Cd)			Type	A1 Journal article
	Year	2012	Publication	Solid state communications	Abbreviated Journal
	Volume	152	Issue	5	Pages	399-402
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A first-principles study of the electric field gradient (EFG) calculated for ideal and In-111(Cd-111) implanted ZnO samples is reported in the present work. The study was made for ZnO ideal hexagonal structures and supercells were introduced in order to consider the possible implantation environments. The calculation was done using the “WIEN2k” code within the density functional theory, the exchange and correlation effects were determined by the GGA approximation. Three possible In-111(Cd-111) implantation configurations were studied, one substitutional incorporation at cation site and two interstitials. The obtained EFG values for the ideal structure and the substitutional site are in good agreement with the experimental reports measured by perturbed angular correlation (PAC) and high precision nuclear magnetic resonance (NMR). Thus, the ascription of substitutional incorporation of In-111(Cd-111) probe atom at the ZnO cation site after annealing was confirmed. (C) 2011 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000301329200016	Publication Date	2011-12-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	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:97821			Serial	7857
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	Author	Cataldo,.; Evangelista, H.; Simões, J.C.; Godoi, R.H.M.; Simmonds, I.; Hollanda, M.H.; Wainer, I.; Aquino, F.E.; Van Grieken, R.
	Title	Mineral dust variability in central West Antarctica associated with ozone depletion			Type	A1 Journal article
	Year	2012	Publication	Atmospheric chemistry and physics discussions	Abbreviated Journal
	Volume	12	Issue	5	Pages	12685-12714
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Here we show that mineral dust retrieved from an ice core in the central West Antarctic sector, spanning the last five decades, provides evidence that northerly air mass incursions into Antarctica, tracked by dust microparticles, have slightly declined. This result contrasts with dust in ice core records reported in West/coastal Antarctica, which show significant increases to the present day. We attribute that difference, in part, to changes in the regional climate regime triggered by the ozone depletion and its consequences for the polar vortex intensity. The vortex maintains the Antarctic central region relatively isolated from mid-latitude air mass incursions with implications to the intensification of the Westerlies and to a persistent positive phase of the Southern Annular Mode. We also show that variability of the diameter of insoluble microparticles in central West Antarctica can be modeled by linear/quadratic functions of both cyclone depth (energy) and wind intensity around Antarctica.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2012-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1680-7367	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:102568			Serial	8251
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	Author	Ramos, I.R.O.; Ferreira, W.P.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.
	Title	Bilayer crystals of charged magnetic dipoles : structure and phonon spectrum			Type	A1 Journal article
	Year	2012	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	85	Issue	5:1	Pages	051404-051404,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the structure and phonon spectrum of a two-dimensional bilayer system of classical charged dipoles oriented perpendicular to the plane of the layers for equal density in each layer. This system can be tuned through six different crystalline phases by changing the interlayer separation or the charge and/or dipole moment of the particle. The presence of the charge on the dipole particles is responsible for the nucleation of five staggered phases and a disordered phase which are not found in the magnetic dipole bilayer system. These extra phases are a consequence of the competition between the repulsive Coulomb and the attractive dipole interlayer interaction. We present the phase diagram and determine the order of the phase transitions. The phonon spectrum of the system was calculated within the harmonic approximation, and a nonmonotonic behavior of the phonon spectrum is found as a function of the effective strength of the interparticle interaction. The stability of the different phases is determined.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000304403400002	Publication Date	2012-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	8	Open Access
	Notes	; This work was supported by the Brazilian agencies CNPq, CAPES, and FUNCAP (PRONEX grant), the Flemish Science Foundation (FWO-Vl), the bilateral program between Flanders and Brazil, and the CNPq-FWO collaborating project. The authors are grateful to Prof. G. Goldoni for some technical clarifications concerning Ref. [18]. ;			Approved	Most recent IF: 2.366; 2012 IF: 2.313
	Call Number	UA @ lucian @ c:irua:98940			Serial	233
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	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	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
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	Author	Bourgeois, J.; Hervieu, M.; Poienar, M.; Abakumov, A.M.; Elkaïm, E.; Sougrati, M.T.; Porcher, F.; Damay, F.; Rouquette, J.; Van Tendeloo, G.; Maignan, A.; Haines, J.; Martin, C.;
	Title	Evidence of oxygen-dependent modulation in LuFe₂O₄			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	6	Pages	064102-064120,10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A polycrystalline sample of LuFe2O4 has been investigated by means of powder synchrotron x-ray and neutron diffraction and transmission electron microscopy (TEM), along with Mössbauer spectroscopy and transport and magnetic properties. A monoclinic distortion is unambiguously evidenced, and the crystal structure is refined in the monoclinic C2/m space group [aM = 5.9563(1) Å, bM = 3.4372(1) Å, cM = 8.6431(1) Å, β = 103.24(1)°]. Along with the previously reported modulations distinctive of the charge-ordering (CO) of the iron species, a new type of incommensurate order is observed, characterized by a vector q⃗1 = α1a⃗M* + γ1c⃗M* (with α1 ≅ 0.55, γ1 ≅ 0.13). In situ heating TEM observations from 300 to 773 K confirm that the satellites associated with q⃗1 vanish completely, only at a temperature significantly higher than the CO temperature. This incommensurate modulation has a displacive character and corresponds primarily to a transverse displacive modulation wave of the Lu cations position, as revealed by the high resolution, high angle annular dark field scanning TEM images and in agreement with synchrotron data refinements. Analyses of vacuum-annealed samples converge toward the hypothesis of a new ordering mechanism, associated with a tiny oxygen deviation from the O4 stoichiometry.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000299896900003	Publication Date	2012-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	24	Open Access
	Notes	Hercules			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:95042			Serial	1095
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	Author	Klingstedt, M.; Sundberg, M.; Eriksson, L.; Haigh, S.; Kirkland, A.; Grüner, D.; de Backer, A.; Van Aert, S.; Tarasaki, O.
	Title	Exit wave reconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on Sb_xWO_3+y (x\sim0.11)			Type	A1 Journal article
	Year	2012	Publication	Zeitschrift für Kristallographie	Abbreviated Journal	Z Krist-Cryst Mater
	Volume	227	Issue	6	Pages	341-349
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A new tungsten bronze in the SbWO system has been prepared in a solid state reaction from Sb2O3, WO3 and W metal powder. The average structure was determined by single crystal X-ray diffraction. SbxWO3+y (x ∼ 0.11) crystallizes in the orthorhombic space group Pm21n (no. 31), a = 27.8135(9) Å, b = 7.3659(2) Å and c = 3.8672(1) Å. The structure belongs to the (n)-ITB class of intergrowth tungsten bronzes. It contains slabs of hexagonal channels formed by six WO6 octahedra. These slabs are separated by three layers of WO6 octahedra that are arranged in a WO3-type fashion. The WO6 octahedra share all vertices to build up a three-dimensional framework. The hexagonal channels are filled with Sb atoms to ∼80% and additional O atoms. The atoms are shifted out of the center of the channels. Exit-wave reconstruction of focal series of high resolution-transmission-electron-microscope (HRTEM) images combined with statistical paramäeter estimation techniques allowed to study local ordering in the channels. Sb atoms in neighbouring channels tend to be displaced in the same direction, which is in agreement with total energy calculations on ordered structure models, but the ratio of the occupation of the two possible Sb sites varies from channel to channel. The structure of SbxWO3+y exhibits pronounced local modulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	München	Editor
	Language		Wos	000307314200003	Publication Date	2012-06-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2194-4946;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.179	Times cited	4	Open Access
	Notes	Fwo; Esteem 026019			Approved	Most recent IF: 3.179; 2012 IF: NA
	Call Number	UA @ lucian @ c:irua:101218			Serial	1131
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	Author	Kuznetsov, A.S.; Lu, Y.-G.; Turner, S.; Shestakov, M.V.; Tikhomirov, V.K.; Kirilenko, D.; Verbeeck, J.; Baranov, A.N.; Moshchalkov, V.V.
	Title	Preparation, structural and optical characterization of nanocrystalline ZnO doped with luminescent Ag-nanoclusters			Type	A1 Journal article
	Year	2012	Publication	Optical materials express	Abbreviated Journal	Opt Mater Express
	Volume	2	Issue	6	Pages	723-734
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Nanocrystalline ZnO doped with Ag-nanoclusters has been synthesized by a salt solid state reaction. Three overlapping broad emission bands due to the Ag nanoclusters have been detected at about 570, 750 and 900 nm. These emission bands are excited by an energy transfer from the exciton state of the ZnO host when pumped in the wavelength range from 250 to 400 nm. The 900 nm emission band shows characteristic orbital splitting into three components pointing out that the anisotropic crystalline wurtzite host of ZnO is responsible for this feature. Heat-treatment and temperature dependence studies confirm the origin of these emission bands. An energy level diagram for the emission process and a model for Ag nanoclusters sites are suggested. The emission of nanocrystalline ZnO doped with Ag nanoclusters may be applied for white light generation, displays driven by UV light, down-convertors for solar cells and luminescent lamps.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304953700004	Publication Date	2012-04-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2159-3930;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.591	Times cited		Open Access
	Notes	We are grateful to the Methusalem Funding of Flemish Government for the support of this work. Y.-G. L. and S. T. acknowledge funding from the Fund for Scientific Research Flanders (FWO) for a postdoctoral grant and under grant number G056810N. The microscope used in this study was partially financed by the Hercules Foundation. J.V. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC grant No246791 – COUNTATOMS and ERC Starting Grant 278510 VORTEX. The authors acknowledge the guidance of Prof. G. Van Tendeloo, EMAT Antwerpen University, in transmission electron microscopy study in this work. ECASJO_;			Approved	Most recent IF: 2.591; 2012 IF: 2.616
	Call Number	UA @ lucian @ c:irua:97709UA @ admin @ c:irua:97709			Serial	2707
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	Author	Tsirlin, A.A.; Abakumov, A.M.; Ritter, C.; Rosner, H.
	Title	(CuCl)LaTa₂O_\text{7} and quantum phase transition in the (CuX)LaM₂O₇ family (X=Cl, Br; M=Nb, Ta)			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	6	Pages	064440-12
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We apply neutron diffraction, high-resolution synchrotron x-ray diffraction, magnetization measurements, electronic structure calculations, and quantum Monte-Carlo simulations to unravel the structure and magnetism of (CuCl)LaTa2O7. Despite the pseudo-tetragonal crystallographic unit cell, this compound features an orthorhombic superstructure, similar to the Nb-containing (CuX)LaNb2O7 with X = Cl and Br. The spin lattice entails dimers formed by the antiferromagnetic fourth-neighbor coupling J(4), as well as a large number of nonequivalent interdimer couplings quantified by an effective exchange parameter J(eff). In (CuCl)LaTa2O7, the interdimer couplings are sufficiently strong to induce the long-range magnetic order with the Neel temperature T-N similar or equal to 7 K and the ordered magnetic moment of 0.53 mu(B), as measured with neutron diffraction. This magnetic behavior can be accounted for by J(eff)/J(4) similar or equal to 1.6 and J(4) similar or equal to 16 K. We further propose a general magnetic phase diagram for the (CuCl)LaNb2O7-type compounds, and explain the transition from the gapped spin-singlet (dimer) ground state in (CuCl)LaNb2O7 to the long-range antiferromagnetic order in (CuCl)LaTa2O7 and (CuBr)LaNb2O7 by an increase in the magnitude of the interdimer couplings J(eff)/J(4), with the (CuCl)LaM2O7 (M = Nb, Ta) compounds lying on different sides of the quantum critical point that separates the singlet and long-range-ordered magnetic ground states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308127600006	Publication Date	2012-08-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:101886			Serial	3526
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	Author	Goris, B.; van Huis, M.A.; Bals, S.; Zandbergen, H.W.; Manna, L.; Van Tendeloo, G.
	Title	Thermally induced structural and morphological changes of CdSe/CdS octapods			Type	A1 Journal article
	Year	2012	Publication	Small	Abbreviated Journal	Small
	Volume	8	Issue	6	Pages	937-942
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Branched nanostructures are of great interest because of their promising optical and electronic properties. For successful and reliable integration in applications such as photovoltaic devices, the thermal stability of the nanostructures is of major importance. Here the different domains (CdSe cores, CdS pods) of the heterogeneous octapods are shown to have different thermal stabilities, and heating is shown to induce specific shape changes. The octapods are heated from room temperature to 700 °C, and investigated using (analytical and tomographic) transmission electron microscopy (TEM). At low annealing temperatures, pure Cd segregates in droplets at the outside of the octapods, indicating non-stochiometric composition of the octapods. Furthermore, the tips of the pods lose their faceting and become rounded. Further heating to temperatures just below the sublimation temperature induces growth of the zinc blende core at the expense of the wurtzite pods. At higher temperatures, (500700 °C), sublimation of the octapods is observed in real time in the TEM. Three-dimensional tomographic reconstructions reveal that the four pods pointing into the vacuum have a lower thermal stability than the four pods that are in contact with the support.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000301718800021	Publication Date	2012-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1613-6810;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.643	Times cited	20	Open Access
	Notes	Fwo; Esteem 026019			Approved	Most recent IF: 8.643; 2012 IF: 7.823
	Call Number	UA @ lucian @ c:irua:95040			Serial	3633
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	Author	Pilehvar, S.; Dardenne, F.; Blust, R.; De Wael, K.
	Title	Electrochemical sensing of phenicol antibiotics at gold			Type	A1 Journal article
	Year	2012	Publication	International journal of electrochemical science	Abbreviated Journal	Int J Electrochem Sc
	Volume	7	Issue	6	Pages	5000-5011
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Phenicols are an effective and a broad spectrum class of antibiotics which has lost favour due to their side effects on human health. A rapid and sensitive electrochemical detection system is developed for the simultaneous detection of chloramphenicol (CAP), thiamphenicol (TAP) and florfenicol (FF). The electrochemical behaviour of CAP in the presence of its derivatives was investigated by cyclic voltammetry (CV) and square wave voltammetry (SWV). At a gold electrode, CAP gives rise to a sensitive cathodic peak at −0.68V (versus SCE) in a tris buffer solution (pH 7.6). This behavior gives us the opportunity to introduce a method for sensing CAP electrochemically in the presence of its derivatives. Calibration graphs were linear in the 2.5-7.4 μmol L-1 concentration range. Deviations from linearity were observed for higher concentrations and this was interpreted to be due to kinetic limitation caused by the saturation of CAP and its reduction products onto the gold electrode surface. A limit of detection of 1 μmol L-1 was found.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1452-3981	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.469	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 1.469; 2012 IF: NA
	Call Number	UA @ admin @ c:irua:98344			Serial	5595
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	Author	Potgieter-Vermaak, S.; Rotondo, G.; Novacovic, V.; Rollins, S.; Van Grieken, R.
	Title	Component-specific toxic concerns of the inhalable fraction of urban road dust			Type	A1 Journal article
	Year	2012	Publication	Environmental geochemistry and health	Abbreviated Journal
	Volume	34	Issue	6	Pages	689-696
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Continuous global urbanisation causes an ever-growing ecological footprint of pollution. Road dust (RD), one of these pollutants, poses a health concern due to carcinogenic and toxic components potentially present in the micron-sized fractions. The literature reports on the concentrations of trace, toxic metals and metalloids present in RD (Hooker and Nathanail in Chem Geol 226:340-351, 2006), but the literature on its molecular composition is limited. Recent reports on the bioaccessibility of platinum group metals are also reported (Colombo et al. in Chem Geol 226:340-351, 2008). In vitro and animal toxicological studies confirmed that the chemical composition of inhaled particles plays a major role in its toxic, genotoxic and carcinogenic mechanisms, but the component-specific toxic effects are still not understood. Particle-bound airborne transition metals can also lead to the production of reactive oxygen species in lung tissue; a special concern amongst particularly susceptible cohorts (children and elderly). The characterisation of the molecular composition of the fine fraction is evidently of importance for public health. During a pilot study, partially characterised size-fractioned RD samples (Barrett et al. in Eviron Sci Technol 44:2940-2946, 2010) were analysed for their elemental concentration using X-ray fluorescence spectrometry and inductively coupled plasma mass spectrometry. In addition, separately dispersed particles (200 particles per size fraction) were analysed individually by means of computer-controlled electron probe X-ray micro-analysis (CC-EPXMA) and their molecular structure probed by studying elemental associations. These were correlated with micro-Raman spectroscopy (MRS) results. It was found that the fine fraction (< 38 mu m) had the highest Pb (238 ppm) and Cr (171 ppm) concentrations. The CC-EPXMA data showed > 50 % association of Cr-rich particles with Pb, and the MRS data showed that the Cr was mostly present as lead chromate and therefore in the Cr(VI) oxidation state. Concentrations of both Pb and Cr decreased substantially (279 (< 38 mu m)-13 ppm (< 1 mm); 171 (< 38 mu m)-91 ppm (< 1 mm), respectively) in the larger fractions. Apart from rather alarmingly high concentrations of oxidative stressors (Cu, Fe, Mn), the carcinogenic and toxic potential of the inhalable fraction is evident. Preliminary bioaccessibility data indicated that both Cr and Pb are readily mobilised in artificial lysosomal liquid and up to 19 % of Cr and 47 % of Pb were released.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000310540300005	Publication Date	2012-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0269-4042	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:102135			Serial	7699
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	Author	Sels, D.; Brosens, F.; Magnus, W.
	Title	On the path integral representation of the Wigner function and the BarkerMurray ansatz			Type	A1 Journal article
	Year	2012	Publication	Physics letters : A	Abbreviated Journal	Phys Lett A
	Volume	376	Issue	6/7	Pages	809-812
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	The propagator of the Wigner function is constructed from the WignerLiouville equation as a phase space path integral over a new effective Lagrangian. In contrast to a paper by Barker and Murray (1983) [1], we show that the path integral can in general not be written as a linear superposition of classical phase space trajectories over a family of non-local forces. Instead, we adopt a saddle point expansion to show that the semiclassical Wigner function is a linear superposition of classical solutions for a different set of non-local time dependent forces. As shown by a simple example the specific form of the path integral makes the formulation ideal for Monte Carlo simulation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000301167300005	Publication Date	2012-01-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0375-9601;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.772	Times cited	7	Open Access
	Notes	; ;			Approved	Most recent IF: 1.772; 2012 IF: 1.766
	Call Number	UA @ lucian @ c:irua:94006			Serial	2445
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	Author	de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M.
	Title	Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	7	Pages	4399-4407
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301156500007	Publication Date	2012-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	44	Open Access
	Notes	; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:113045			Serial	482
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	Author	Bertoni, G.; Grillo, V.; Brescia, R.; Ke, X.; Bals, S.; Catellani, A.; Li, H.; Manna, L.
	Title	Direct determination of polarity, faceting, and core location in colloidal core/shell wurtzite semiconductor nanocrystals			Type	A1 Journal article
	Year	2012	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	6	Issue	7	Pages	6453-6461
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The ability to determine the atomic arrangement and termination of various facets of surfactant-coated nanocrystals is of great importance for understanding their growth mechanism and their surface properties and represents a critical piece of information that can be coupled to other experimental techniques and to calculations. This is especially appealing in the study of nanocrystals that can be grown in strongly anisotropic shapes, for which the relative growth rates of various facets can be influenced under varying reaction conditions. Here we show that in two representative cases of rod-shaped nanocrystals in the wurtzite phase (CdSe(core)/CdS(shell) and ZnSe(core)/ZnS(shell) nanorods) the terminations of the polar facets can be resolved unambiguously by combining advanced electron microscopy techniques, such as aberration-corrected HRTEM with exit wave reconstruction or aberration-corrected HAADF-STEM. The [0001] and [000-1] polar directions of these rods, which grow preferentially along their c-axis, are revealed clearly, with one side consisting of the Cd (or Zn)-terminated (0001) facet and the other side with a pronounced faceting due to Cd (or Zn)-terminated {10-1-1} facets. The lateral faceting of the rods is instead dominated by three nonpolar {10-10} facets. The core buried in the nanostructure can be localized in both the exit wave phase and HAADF-STEM images.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000306673800079	Publication Date	2012-06-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	63	Open Access
	Notes	The authors gratefully acknowledge funding from the European Research Council under grant number 240111 (NANO-ARCH) and the financial support from the Flemish Hercules 3 Programme for large infrastructures. G.B. and V.G. thank E. Rotunno for his help with STEM_CELL and IWFR.			Approved	Most recent IF: 13.942; 2012 IF: 12.062
	Call Number	UA @ lucian @ c:irua:101138			Serial	710
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	Author	He, Z.; Ke, X.; Bals, S.; Van Tendeloo, G.
	Title	Direct evidence for the existence of multi-walled carbon nanotubes with hexagonal cross-sections			Type	A1 Journal article
	Year	2012	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	50	Issue	7	Pages	2524-2529
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Carbon nanotubes (CNTs) with a polygonal cross-section have been paid increasing attention since their three-dimensional structure is related to specific physical properties, which are found to be different in comparison to CNTs with a circular cross-section. Here, we report the existence of novel multi-walled CNTs yielding walls with a rounded-hexagonal configuration. This structure was directly confirmed for the first time by both cross-sectional transmission electron microscopy and electron tomography. The morphology of the Fe catalytic particle also exhibits hexagonal characteristics, and is proposed as the origin of the formation of the rounded-hexagonal walls of the CNT. This observation is of great importance with respect to the design of polygonal (such as pentagonal or hexagonal) cross-sectional CNTs. By controlling the morphology of the catalytic nanoparticles it will be possible to grow CNTs with desired electronic and mechanical properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000303038400015	Publication Date	2012-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	8	Open Access
	Notes	Fwo			Approved	Most recent IF: 6.337; 2012 IF: 5.868
	Call Number	UA @ lucian @ c:irua:96956			Serial	711
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	Author	Teodoru, S.; Kusano, Y.; Bogaerts, A.
	Title	The effect of O₂ in a humid O₂/N₂/NO_x gas mixture on NO_x and N₂O remediation by an atmospheric pressure dielectric barrier discharge			Type	A1 Journal article
	Year	2012	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	9	Issue	7	Pages	652-689
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A numerical model for NxOy remediation in humid air plasma produced with a dielectric barrier discharge at atmospheric pressure is presented. Special emphasis is given to NO2 and N2O reduction with the decrease of O2 content in the feedstock gas. A detailed reaction mechanism including electronic and ionic processes, as well as the contribution of radicals and excited atomic/molecular species is proposed. The temporal evolution of the densities of NO, NO2 and N2O species, and some other by-products, is analyzed, and the major pathways for the NxOy remediation are discussed for one pulse. Subsequently, simulations are presented for a multi-pulses case, where three O2 contents are tested for optimization of the remediation process. It is found that when the gas mixture O2/N2/H2O/NOx has no initial O2 content, the best NOx and N2O remediation is achieved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000306279500005	Publication Date	2012-03-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 2.846; 2012 IF: 3.730
	Call Number	UA @ lucian @ c:irua:100920			Serial	842
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	Author	Dachraoui, W.; Hadermann, J.; Abakumov, A.M.; Tsirlin, A.A.; Batuk, D.; Glazyrin, K.; McCammon, C.; Dubrovinsky, L.; Van Tendeloo, G.
	Title	Local oxygen-vacancy ordering and twinned octahedral tilting pattern in the Bi_0.81Pb_0.19FeO_2.905 cubic perovskite			Type	A1 Journal article
	Year	2012	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	24	Issue	7	Pages	1378-1385
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The structure of Bi0.81Pb0.19FeO2.905 was investigated on different length scales using a combination of electron diffraction, high-resolution scanning transmission electron microscopy, synchrotron X-ray powder diffraction, and Mössbauer spectroscopy. In the 80300 K temperature range, the average crystal structure of Bi0.81Pb0.19FeO2.905 is a cubic Pm3̅m perovskite with a = 3.95368(3) Å at T = 300 K. The (Pb2+, Bi3+) cations and O2 anions are randomly displaced along the 110 cubic directions, indicating the steric activity of the lone pair on the Pb2+ and Bi3+ cations and a tilting distortion of the perovskite framework. The charge imbalance induced by the heterovalent Bi3+ → Pb2+ substitution is compensated by the formation of oxygen vacancies preserving the trivalent state of the Fe cations. On a short scale, oxygen vacancies are located in anion-deficient (FeO1.25) layers that are approximately 6 perovskite unit cells apart and transform every sixth layer of the FeO6 octahedra into a layer with a 1:1 mixture of corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids. The anion-deficient layers act as twin planes for the octahedral tilting pattern of adjacent perovskite blocks. They effectively randomize the octahedral tilting and prevent the cooperative distortion of the perovskite framework. The disorder in the anion sublattice impedes cooperative interactions of the local dipoles induced by the off-center displacements of the Pb and Bi cations. Magnetic susceptibility measurements evidence the antiferromagnetic ordering in Bi0.81Pb0.19FeO2.905 at low temperatures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000302487500018	Publication Date	2012-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 9.466; 2012 IF: 8.238
	Call Number	UA @ lucian @ c:irua:97389			Serial	1829
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	Author	Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K.
	Title	Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies			Type	A1 Journal article
	Year	2012	Publication	Theoretical chemistry accounts : theory, computation, and modeling	Abbreviated Journal	Theor Chem Acc
	Volume	131	Issue	7	Pages	1238
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000307274300003	Publication Date	2012-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1432-881X;1432-2234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.89	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 1.89; 2012 IF: 2.233
	Call Number	UA @ lucian @ c:irua:101139			Serial	2935
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	Author	Angelomé, P.C.; Heidari Mezerji, H.; Goris, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Bals, S.; Liz-Marzán, L.M.
	Title	Seedless synthesis of single crystalline Au nanoparticles with unusual shapes and tunable LSPR in the near-IR			Type	A1 Journal article
	Year	2012	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	24	Issue	7	Pages	1393-1399
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The plasmonic properties of metal nanoparticles have acquired great importance because of their potential applications in very diverse fields. Metal nanoparticles with localized surface plasmon resonances (LSPR) in the near-infrared (NIR, 7501300 nm) are of particular interest because tissues, blood, and water display low absorption in this spectral range, thus facilitating biomedical applications. Cetyltrimethylammonium chloride (CTAC) was used to induce the seedless formation of highly anisotropic, twisted single crystalline Au nanoparticles in a single step. The LSPR of the obtained particles can be tuned from 600 nm up to 1400 nm by simply changing the reaction temperature or the reagents concentrations. The tunability of the LSPR is closely associated with significant changes in the final particle morphology, which was studied by advanced electron microscopy techniques (3D Tomography and HAADF-STEM). Kinetic experiments were carried out to establish the growth mechanism, suggesting that slow kinetics together with the complexation of the gold salt precursor to CTAC are key factors favoring the formation of these anisotropic particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000302487500020	Publication Date	2012-03-16
	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	42	Open Access
	Notes	Fwo			Approved	Most recent IF: 9.466; 2012 IF: 8.238
	Call Number	UA @ lucian @ c:irua:97388			Serial	2959
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	Author	Fei, G.; Xue-Chun, L.; Zhao, S.-X.; You-Nian, W.
	Title	Spatial variation behaviors of argon inductively coupled plasma during discharge mode transition			Type	A1 Journal article
	Year	2012	Publication	Chinese physics B	Abbreviated Journal	Chinese Phys B
	Volume	21	Issue	7	Pages	075203
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A Langmuir probe and an ICCD are employed to study the discharge mode transition in Ar inductively coupled plasma. Electron density and plasma emission intensity are measured during the E (capacitive discharge) to H (inductive discharge) mode transitions at different pressures. It is found that plasma exists with a low electron density and a weak emission intensity in the E mode, while it has a high electron density and a strong emission intensity in the H mode. Meanwhile, the plasma emission intensity spatial (2D image) profile is symmetrical in the H mode, but the 2D image is an asymmetric profile in the E mode. Moreover, the electron density and emission intensity jump up discontinuously at high pressure, but increase almost continuously at the E to H mode transition under low pressure.
	Address
	Corporate Author				Thesis
	Publisher	IOP publishing	Place of Publication	Bristol	Editor
	Language		Wos	000306558300058	Publication Date	2012-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1674-1056;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.223	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.223; 2012 IF: 1.148
	Call Number	UA @ lucian @ c:irua:100843			Serial	3065
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	Author	Yusupov, M.; Saraiva, M.; Depla, D.; Bogaerts, A.
	Title	Sputter deposition of Mg_xAl_yO_z thin films in a dual-magnetron device : a multi-species Monte Carlo model			Type	A1 Journal article
	Year	2012	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	14	Issue	7	Pages	073043
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A multi-species Monte Carlo (MC) model, combined with an analytical surface model, has been developed in order to investigate the general plasma processes occurring during the sputter deposition of complex oxide films in a dual-magnetron sputter deposition system. The important plasma species, such as electrons, Ar+ ions, fast Ar atoms and sputtered metal atoms (i.e. Mg and Al atoms) are described with the so-called multi-species MC model, whereas the deposition of MgxAlyOz films is treated by an analytical surface model. Targetsubstrate distances for both magnetrons in the dual-magnetron setup are varied for the purpose of growing stoichiometric complex oxide thin films. The metal atoms are sputtered from pure metallic targets, whereas the oxygen flux is only directed toward the substrate and is high enough to obtain fully oxidized thin films but low enough to avoid target poisoning. The calculations correspond to typical experimental conditions applied to grow these complex oxide films. In this paper, some calculation results are shown, such as the densities of various plasma species, their fluxes toward the targets and substrate, the deposition rates, as well as the film stoichiometry. Moreover, some results of the combined model are compared with experimental observations. Note that this is the first complete model, which can be applied for large and complicated magnetron reactor geometries, such as dual-magnetron configurations. With this model, we are able to describe all important plasma species as well as the deposition process. It can also be used to predict film stoichiometries of complex oxide films on the substrate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000307072500003	Publication Date	2012-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 3.786; 2012 IF: 4.063
	Call Number	UA @ lucian @ c:irua:100100			Serial	3111
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