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	Author	Potgieter-Vermaak, S.; Horemans, B.; Anaf, W.; Cardell, C.; Van Grieken, R.
	Title	Degradation potential of airborne particulate matter at the Alhambra monument : a Raman spectroscopic and electron probe X-ray microanalysis study			Type	A1 Journal article
	Year	2012	Publication	Journal of Raman spectroscopy	Abbreviated Journal
	Volume	43	Issue	11	Pages	1570-1577
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	It is well known that airborne particulate matter (APM) has an impact on our cultural heritage. A limited number of articles have been published on the sequential application of elemental and molecular techniques to estimate the degradation potential of APM in environments of cultural heritage importance, and most of these were concerned with indoor environments. The Alhambra monument (Granada, Spain) represents one of the grandest and finest examples of Islamic art and architecture from the Middle Ages. As part of an air quality investigation, two sets of APM were collected at the Hall of the Ambassadors and characterised to determine its potential degradation profile. These were analysed by means of micro-Raman spectroscopy (MRS) and electron probe microanalysis with X-ray detection (EPXMA). The Raman data indicated the presence of various mixed salts of acidic and/or hygroscopic nature, such as sodium and ammonium nitrates and sulfates, especially in the finer fraction. Automated EPXMA estimated this fraction to be as high as 50%. Apart from the potential chemical attack, the soiling due to carbonaceous matter deposition is a real concern. Soot was identified by MRS and EPXMA in all size fractions, reaching values of up to 55%, and was often intertwined with soluble inorganic salts. Ongoing degradation of the pigments is implicated by the presence of brightly coloured particles. MRS and molar abundance ternary diagrams elicited the chemical structure of individual APM so that the degradation potential could be established.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000311417000008	Publication Date	2012-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0377-0486	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:102570			Serial	7759
Permanent link to this record



	Author	Pogosov, W.V.; Misko, V.R.
	Title	Vortex quantum tunneling versus thermal activation in ultrathin superconducting nanoislands			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	22	Pages	224508-224508,5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider two possible mechanisms for single-vortex fluctuative entry/exit through the surface barrier in ultrathin superconducting disk-shaped nanoislands made of Pb and consisting of just a few monoatomic layers, which can be fabricated using modern techniques. We estimate tunneling probabilities and establish criteria for the crossover between these two mechanisms depending on magnetic field and system sizes. For the case of vortex entry, quantum tunneling dominates on the major part of the temperature/flux phase diagram. For the case of vortex exit, thermal activation turns out to be more probable. This nontrivial result is due to the subtle balance between the barrier height and width, which determine rates of the thermal activation and quantum tunneling, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304856600003	Publication Date	2012-06-07
	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	2	Open Access
	Notes	; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). W. V. P. acknowledges numerous discussions with A. O. Sboychakov and the support from the Dynasty Foundation, the RFBR (Project No. 12-02-00339), and RFBR-CNRS programme (Project No. 12-02-91055). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:98908			Serial	3882
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	Author	Piñera, I.; Cruz, C.M.; van Espen, P.; Abreu, Y.; Leyva, A.
	Title	Study of dpa distributions in electron irradiated YBCO slabs through MCCM algorithm			Type	A1 Journal article
	Year	2012	Publication	Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms	Abbreviated Journal
	Volume	274	Issue		Pages	191-194
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The Monte Carlo assisted Classical Method (MCCM) consists on a calculation procedure for determining the displacements per atom (dpa) distribution in solid materials. This algorithm allows studying the gamma and electron irradiation damage in different materials. It is based on the electrons elastic scattering classic theories and the use of Monte Carlo simulation for the physical processes involved. The present study deals with the Monte Carlo simulation of electron irradiation effects on YBa2Cu3O7-x (YBCO) slabs using the MCNPX code system. Displacements per atom distributions are obtained through the MCCM for electron irradiation up to 10 MeV. In-depth dpa profiles for electrons and positrons are obtained and analysed. Also, dpa contributions from each atomic specie in the material are calculated. It was found that the dpa distribution is more homogeneous in the material volume when increasing energy of incident electrons. Also, the dpa produced by positrons has no relevance when irradiating with electrons, in contrast with previous similar gamma irradiation studies. All the results are presented and discussed in this contribution. (C) 2011 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000301611900031	Publication Date	2011-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583x	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:97819			Serial	8595
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	Author	Pina, J.C.; de Souza Silva, C.C.; Milošević, M.V.
	Title	Stability of fractional vortex states in a two-band mesoscopic superconductor			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	2	Pages	024512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the stability of noncomposite fractional vortex states in a mesoscopic two-band superconductor within the two-component Ginzburg-Landau model. Our analysis explicitly takes into account the relationship between the model parameters and microscopic material parameters, such as partial density of states, Fermi velocities and elements of the electron-phonon coupling matrix. We have found that states with different phase winding number in each band (L-1 not equal L-2) and fractional flux can exist in many different configurations, including rather unconventional ones where the dominating band carries larger winding number and states where vertical bar L-1 – L-2 vertical bar > 1. We present a detailed analysis of the stability of the observed vortex structures with respect to changing the microscopic parameters, showing that, in the weak coupling case, fractional vortex states can be assessed in essentially the whole range of temperatures and applied magnetic fields in which both bands are active. Finally, we propose an efficient way of increasing the range of parameters for which these fractional vortex states can be stabilized. In particular, our proposal allows for observation of fractional vortex structures in materials with stronger coupling, where those states are forbidden at a homogeneous field. This is accomplished with the help of the stray fields of a suitably prepared magnetic dot placed nearby the superconducting disk.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000306309600006	Publication Date	2012-07-14
	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	38	Open Access
	Notes	; We thank Eric B. Claude, Miguel A. Zorro, and Rogerio M. da Silva for assistance in the development of the numerical code used in our simulations. This work was supported by the Brazilian science agencies CNPq and FACEPE, by the FACEPE/CNPq-PRONEX program, under Grant No. APQ-0589-1.05/08, and by CNPq-FWO Brazil-Flanders co-operation program. M.V.M. acknowledges support from the CAPES-PVE program. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:100766			Serial	3126
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	Author	Pilehvar, S.; Mehta, J.; Dardenne, F.; Robbens, J.; Blust, R.; De Wael, K.
	Title	Aptasensing of chloramphenicol in the presence of its analogues : reaching the maximum residue limit			Type	A1 Journal article
	Year	2012	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	84	Issue	15	Pages	6753-6758
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	A novel label-free folding induced aptamer-based electrochemical biosensor for the detection of chloramphenicol (CAP) in the presence of its analogues has been developed. CAP is a broad-spectrum antibiotic which has lost its favor due to its serious adverse toxic effects on human health. Aptamers are artificial nucleic acid ligands (ssDNA or RNA) able to specifically recognize a target such as CAP. In this article, the aptamers are fixed onto a gold electrode surface by a self-assembly approach. In the presence of CAP, the unfolded ssDNA on the electrode surface changes to a hairpin structure bringing the target molecules close to the surface and trigger electron transfer. Detection limits were determined to be 1.6×10-9 mol L-1. In addition, thiamphenicol (TAP) and florfenicol (FF), antibiotics with a similar structure to CAP, did not influence the performance of the aptasensor, suggesting a good selectivity of the CAP-aptasensor. Simplicity and lower detection limit (because of the home-selected aptamers) make that the electrochemical aptasensor is suitable for practical use in the detection of CAP in milk samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000307159200069	Publication Date	2012-06-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	68	Open Access
	Notes	; ;			Approved	Most recent IF: 6.32; 2012 IF: 5.695
	Call Number	UA @ admin @ c:irua:98816			Serial	5477
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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	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	Pham, A.-T.; Sorée, B.; Magnus, W.; Jungemann, C.; Meinerzhagen, B.; Pourtois, G.
	Title	Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations			Type	A1 Journal article
	Year	2012	Publication	Solid state electronics	Abbreviated Journal	Solid State Electron
	Volume	71	Issue		Pages	30-36
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000303033800007	Publication Date	2011-12-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.58	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 1.58; 2012 IF: 1.482
	Call Number	UA @ lucian @ c:irua:98245			Serial	2786
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires			Type	A1 Journal article
	Year	2012	Publication	Acta physica Polonica: A: general physics, solid state physics, applied physics T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND	Abbreviated Journal	Acta Phys Pol A
	Volume	122	Issue	2	Pages	294-298
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Warszawa	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0587-4246	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	0.469	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.469; 2012 IF: 0.531
	Call Number	UA @ lucian @ c:irua:101896			Serial	1277
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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	Özen, M.; Mertens, M.; Luyten, J.; Snijkers, F.; d' Hondt, H.; Cool, P.
	Title	Hydrothermal synthesis of carbonate-free submicron-sized barium titanate from an amorphous precursor : synthesis and characterization			Type	A1 Journal article
	Year	2012	Publication	Ceramics international	Abbreviated Journal	Ceram Int
	Volume	38	Issue	1	Pages	619-625
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	In this paper, the amorphous barium titanate precursor was prepared by the peroxo-hydroxide method and post-treated by various drying procedures, such as: room temperature drying, room temperature vacuum drying and vacuum drying at 50 degrees C. The objective in the latter two treatments was to increase the Ti-O-Ba bonds of the precursor. The post-treated precursors were compared with the untreated (i.e., 'wet') precursor. Also, a barium titanate precursor was prepared by an alkoxide route. Afterwards, the precursors were hydrothermally treated at 200 degrees C in a 10 M NaOH solution. Vacuum drying of the precursor seemingly promoted the formation of Ti-O-Ti bonds in the hydrothermal end-product. The low Ba:Ti ratio (0.66) of the alkoxide-route prepared precursor lead to a multi-phase hydrothermal product with BaTiO(3) as the main phase. In contrast, phase pure BaTiO(3), i.e. without BaCO(3) contamination, was obtained for the precursor which was dried at room temperature. Cube-shaped and highly crystalline BaTiO(3) particles were observed by electron microscopy for the hydrothermally treated peroxo-hydroxide-route prepared precursor. (C) 2011 Elsevier Ltd and Techna Group S.r.l. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Barking	Editor
	Language		Wos	000298766900083	Publication Date	2011-08-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-8842;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.986	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 2.986; 2012 IF: 1.789
	Call Number	UA @ lucian @ c:irua:96263			Serial	1541
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	Author	Oprya, M.; Kiro, S.; Worobiec, A.; Horemans, B.; Darchuk, L.; Novakovic, V.; Ennan, A.; Van Grieken, R.
	Title	Size distribution and chemical properties of welding fumes of inhalable particles			Type	A1 Journal article
	Year	2012	Publication	Journal of aerosol science	Abbreviated Journal
	Volume	45	Issue	1	Pages	50-57
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
	Abstract	The goal of the present study was to analyze the relationship between the fume formation rate, welding conditions, chemical composition of welding fume particles and their size. In the range from 0.25 to 16 μm aerodynamic diameter, three distinct types of welding fume particles were identified in the welder's breathing zone. The elemental composition of each type depended completely on the used welding materials, and reflects their mechanism of formation. Their relative abundance in the welding fume appeared to be dependent on the electrode coating, as well as the heat input during welding.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000300140000005	Publication Date	2011-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8502; 1879-1964	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:93184			Serial	8544
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	Author	Nowak, M.P.; Szafran, B.; Peeters, F.M.
	Title	Resonant harmonic generation and collective spin rotations in electrically driven quantum dots			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	12	Pages	125428
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Spin rotations induced by an ac electric field in a two-electron double quantum dot are studied by an exact numerical solution of the time-dependent Schrodinger equation in the context of recent electric-dipole spin resonance experiments on gated nanowires. We demonstrate that the splitting of the main resonance line by the spin exchange coupling is accompanied by the appearance of fractional resonances and that both these effects are triggered by interdot tunnel coupling. We find that the ac-driven system generates residual but distinct harmonics of the driving frequency, which are amplified when tuned to the main transition frequency. The mechanism is universal for electron systems in electrically driven potentials and works also in the absence of electron-electron interaction or spin-orbit coupling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308867300005	Publication Date	2012-09-21
	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	29	Open Access
	Notes	; This work was supported by funds of the Ministry of Science and Higher Education (MNiSW) for 2012-2013 under Project No. IP2011038671, and by PL-Grid Infrastructure. M.P.N. gratefully acknowledges support from the Foundation for Polish Science (FNP) under START and MPD program cofinanced by the EU European Regional Development Fund. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:101839			Serial	2885
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	Author	Nikolova, I.
	Title	Modeling emission, formation and dispersion of ultrafine particles in an urban environment			Type	Doctoral thesis
	Year	2012	Publication		Abbreviated Journal
	Volume		Issue		Pages	191 p.
	Keywords	Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract
	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		ISBN	978-90-5728-360-4	Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:94392			Serial	8262
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	2	Pages	1256-1260
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301084300086	Publication Date	2011-11-30
	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	56	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:97163			Serial	1673
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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	Neyts, E.C.; Bogaerts, A.
	Title	Modeling the growth of SWNTs and graphene on the atomic scale			Type	A1 Journal article
	Year	2012	Publication	ECS transactions	Abbreviated Journal
	Volume	45	Issue	4	Pages	73-78
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The possibility of application of nanomaterials is determined by our ability to control the properties of the materials, which are ultimately determined by their structure and hence their growth processes. We employ hybrid molecular dynamics / Monte Carlo (MD/MC) simulations to explore the growth of SWNTs and graphene on nickel as a catalyst, with the specific goal of unraveling the growth mechanisms. While the general observations are in agreement with the literature, we find a number of interesting phenomena to be operative which are crucial for the growth, and which are not accessible by MD simulations alone due to the associated time scale. Specifically, we observe metal mediated healing and restructuring processes to take place, reorganizing the carbon network during the initial nucleation step. In the case of carbon nanotube growth, this leads to the growth of tubes with a determinable chirality. In the case of graphene formation, we find that graphene is only formed at temperatures above 700 K. These results are of importance for understanding the growth mechanisms of these carbon nanomaterials on the fundamental level.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical Society	Place of Publication	Pennington	Editor
	Language		Wos	000316890000008	Publication Date	2012-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1938-6737;1938-5862;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:108535			Serial	2144
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	Author	Neyts, E.C.
	Title	PECVD growth of carbon nanotubes : from experiment to simulation			Type	A1 Journal article
	Year	2012	Publication	Journal of vacuum science and technology: B: micro-electronics processing and phenomena	Abbreviated Journal
	Volume	30	Issue	3	Pages	030803-030803,17
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nanostructured carbon materials show a tremendous variety in atomic structure, morphology, properties, and applications. As all properties are ultimately determined by the structure of the material, a thorough understanding of the growth mechanisms that give rise to the particular structure is critical. On many occasions, it has been shown that plasma enhanced growth can be strongly beneficial. This review will describe the authors current understanding of plasma enhanced growth of carbon nanotubes, the prototypical example of nanostructured carbon materials, as obtained from experiments, simulations, and modeling. Specific emphasis is put on where experiments and computational approaches correspond, and where they differ. Also, the current status on simulating PECVD growth of some other carbon nanomaterials is reviewed, including amorphous carbon, graphene, and metallofullerenes. Finally, computational challenges with respect to the simulation of PECVD growth are identified.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000305042000010	Publication Date	2012-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-2746;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	42	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:97166			Serial	2570
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	Author	Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A.
	Title	Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials			Type	H1 Book chapter
	Year	2012	Publication		Abbreviated Journal
	Volume		Issue		Pages	245-290
	Keywords	H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	CRC Press	Place of Publication	Boca Raton, Fla	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN	978-1-4398-6676-4	Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:107843			Serial	2109
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Effect of grain boundary on the buckling of graphene nanoribbons			Type	A1 Journal article
	Year	2012	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	100	Issue	10	Pages	101905-101905,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000301655500021	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	18	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.411; 2012 IF: 3.794
	Call Number	UA @ lucian @ c:irua:97794			Serial	809
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Strain-engineered graphene through a nanostructured substrate : 1 : deformations			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	19	Pages	195445-195445,11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one-dimensional and cubic barriers, spherical bubbles, Gaussian bumps, and Gaussian depressions are considered as support structures for graphene. The graphene-substrate interaction is governed by van der Waals forces and the profile of the graphene layer is determined by minimizing the energy using molecular dynamics simulations. Based on the obtained optimum configurations, we found that (i) for graphene placed over sinusoidally corrugated substrates with corrugation wavelengths longer than 2 nm, the graphene sheet follows the substrate pattern while for supported graphene it is always suspended across the peaks of the substrate, (ii) the conformation of graphene to the substrate topography is enhanced when increasing the energy parameter in the van der Waals model, (iii) the adhesion of graphene into the trenches depends on the width of the trench and on the graphene's orientation, i. e., in contrast to a small-width (3 nm) nanoribbon with armchair edges, the one with zigzag edges follows the substrate profile, (iv) atomic-scale graphene follows a Gaussian bump substrate but not the substrate with a Gaussian depression, and (v) the adhesion energy due to van der Waals interaction varies in the range [0.1-0.4] J/m(2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304394800012	Publication Date	2012-05-23
	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	62	Open Access
	Notes	; We thank L. Covaci and S. Costamagna for valuable comments. We acknowledge M. Zarenia, M. R. Masir and D. Nasr for fruitful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl) and ESF EUROCORE program EuroGRAPHENE: CONGRAN. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:98942			Serial	3166
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Strain-engineered graphene through a nanostructured substrate : 2 : pseudomagnetic fields			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	19	Pages	195446-195446,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The strain-induced pseudomagnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. A step, an elongated trench, a one-dimensional barrier, a spherical bubble, a Gaussian bump, and a Gaussian depression are considered as support structures for graphene. From the obtained optimum configurations we found very strong induced pseudomagnetic fields which can reach up to similar to 1000 T due to the strain-induced deformations in the supported graphene. Different magnetic confinements with controllable geometries are found by tuning the pattern of the substrate. The resulting induced magnetic fields for graphene on top of a step, barrier, and trench are calculated. In contrast to the step and trench the middle part of graphene on top of a barrier has zero pseudomagnetic field. This study provides a theoretical background for designing magnetic structures in graphene by nanostructuring substrates. We found that altering the radial symmetry of the deformation changes the sixfold symmetry of the induced pseudomagnetic field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304394800013	Publication Date	2012-05-23
	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	31	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the ESF EUROCORE program EuroGRAPHENE: CONGRAN. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:98943			Serial	3167
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	Author	Neek-Amal, M.; Covaci, L.; Peeters, F.M.
	Title	Nanoengineered nonuniform strain in graphene using nanopillars			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	4	Pages	041405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recent experiments showed that nonuniform strain can be produced by depositing graphene over pillars. We employed atomistic calculations to study the nonuniform strain and the induced pseudomagnetic field in graphene on top of nanopillars. By decreasing the distance between the nanopillars a complex distribution for the pseudomagnetic field can be generated. Furthermore, we performed tight-binding calculations of the local density of states (LDOS) by using the relaxed graphene configuration obtained from atomistic calculations. We find that the quasiparticle LDOS are strongly modified near the pillars, both at low energies showing sublattice polarization and at high energies showing shifts of the van Hove singularity. Our study shows that changing the specific pattern of the nanopillars allows us to create a desired shape of the pseudomagnetic field profile while the LDOS maps provide an input for experimental verification by scanning tunneling microscopy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000306313900001	Publication Date	2012-07-14
	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	51	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1) and the EuroGRAPHENE project CONGRAN. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:100765			Serial	2255
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	Author	Nayuk, R.; Zacher, D.; Schweins, R.; Wiktor, C.; Fischer, R.A.; Van Tendeloo, G.; Huber, K.
	Title	Modulated formation of MOF-5 nanoparticles : a SANS analysis			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	10	Pages	6127-6135
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301509600020	Publication Date	2012-02-16
	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	24	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:97789			Serial	2163
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	Author	Nasr Esfahani, D.; Covaci, L.; Peeters, F.M.
	Title	Electric-field-induced shift of the Mott metal-insulator transition in thin films			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	8	Pages	085110-085110,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The ground-state properties of a paramagnetic Mott insulator at half-filling are investigated in the presence of an external electric field using the inhomogeneous Gutzwiller approximation for a single-band Hubbard model in a slab geometry. We find that the metal-insulator transition is shifted toward higher Hubbard repulsions by applying an electric field perpendicular to the slab. The main reason is the accumulation of charges near the surface. The spatial distribution of site-dependent quasiparticle weight shows that it is maximal in a few layers beneath the surface, while the central sites where the field is screened have a very low quasiparticle weight. Our results show that above a critical-field value, states near the surface will be metallic, while the bulk quasiparticle weight is extremely suppressed but never vanishing, even for large Hubbard repulsions above the bulk zero-field critical value. Below the critical-field value, our results hint toward an insulating state in which the electric field is totally screened and the slab is again at half-filling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000300240100002	Publication Date	2012-02-14
	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	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97208			Serial	884
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	Author	Narayanan, V.; Lommens, P.; De Buysser, K.; Vanpoucke, D.E.P.; Huehne, R.; Molina, L.; Van Tendeloo, G.; van der Voort, P.; Van Driessche, I.
	Title	Aqueous CSD approach for the growth of novel, lattice-tuned La_xCe_1-xO_\delta epitaxial layers			Type	A1 Journal article
	Year	2012	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	22	Issue	17	Pages	8476-8483
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Lanthanumcerium oxide (LCO) films were deposited on Ni-5%W substrates by chemical solution deposition (CSD) from water-based precursors. LCO films containing different ratios of lanthanum and cerium ions (from CeO2 to La2Ce2O7) were prepared. The composition of the layers was optimized towards the formation of LCO buffer layers, lattice-matched with the superconducting YBa2Cu3Oy layer, useful for the development of coated conductors. Single, crack-free LCO layers with a thickness of up to 140 nm could be obtained in a single deposition step. The crystallinity and microstructure of these lattice-matched LCO layers were studied by X-ray diffraction techniques, RHEED and SEM. We find that only layers with thickness below 100 nm show a crystalline top surface although both thick and thin layers show good biaxial texture in XRD. On the most promising layers, AFM and (S)TEM were performed to further evaluate their morphology. The overall surface roughness varies between 3.9 and 7.5 nm, while the layers appear much more dense than the frequently used La2Zr2O7 (LZO) systems, showing much smaller nanovoids (12 nm) than the latter system. Their effective buffer layer action was studied using XPS. The thin LCO layers supported the growth of superconducting YBCO deposited using PLD methods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000302367500044	Publication Date	2012-03-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0959-9428;1364-5501;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	24	Open Access
	Notes	Iap			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:96960			Serial	148
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	Author	Napolsky, P.S.; Drozhzhin, O.A.; Istomin, S.Y.; Kazakov, S.M.; Antipov, E.V.; Galeeva, A.V.; Gippius, A.A.; Svensson, G.; Abakumov, A.M.; Van Tendeloo, G.
	Title	Structure and high-temperature properties of the (Sr,Ca,Y)(Co,Mn)O_3-y perovskites – perspective cathode materials for IT-SOFC			Type	A1 Journal article
	Year	2012	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	192	Issue		Pages	186-194
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Oxygen deficient perovskites Sr0.75Y0.25Co1-xMnxO3-y, x=0.5 and 0.75, were prepared by using the citrate route at 1373-1573 K for 48 h. The cubic Pm-3m perovskite structure for x=0.5 was confirmed by electron diffraction study and refined using neutron powder diffraction (NPD) data. For x=0.75, the superstructure corresponding to a=root 2 x a(per), b=2 x a(per), c=root 2 x a(per) (a(0)b(-)b(-) tilt system, space group Imma) was revealed by electron diffraction. The solid solution Sr0.75-xCaxY0.25Co0.25Mn0.75O3-y, 0.1 <= x <= 0.6 and compound Ca0.75Y0.25Mn0.85Co0.15O2.92 were prepared in air at 1573 K for 48 h. The crystal structure of Ca0.75Y0.25Mn0.85Co0.15O2.92 was refined using NPD data (S.G. Pnma, a=5.36595(4), b=7.5091(6), c=5.2992(4) angstrom, R-p=0.057, R-wp=0.056, chi(2)=4.26). High-temperature thermal expansion properties of the prepared compounds were studied in air using both dilatometry and high-temperature X-ray powder diffraction data (HTXRPD). They expanding non-linearly at 298-1073 K due to the loss of oxygen at high temperatures. Calculated average thermal expansion coefficients (TECs) for Sr0.75Y0.25Co1-xMnxO3-y, x=0.5, 0.75 and Ca0.75Y0.25Mn0.85Co0.15O2.92(1) are 15.5, 15.1, and 13.8 ppm K-1, respectively. Anisotropy of the thermal expansion along different unit cell axes was observed for Sr0.15Ca0.6Y0.25Co0.25Mn0.75O3-y, and Ca0.75Y0.25Mn0.85Co0.15O2.92. Conductivity of Sr0.75Y0.25Co1-xMnxO3-y, x=0.5 and 0.75 increases with the temperature reaching 110 S/cm for x=0.5 and 44 S/cm for x=0.75 at 1173 K. Samples of Sr0.75-xCaxY0.25Co0.25Mn0.75O3-y, 0.1 <= y <= 0.6 were found to be n-type conductors at room temperature with the similar temperature dependence of the conductivity and demonstrated the increase of the sigma value from similar to 1 to similar to 50 S/cm as the temperature increases from 300 to 1173 K. Their conductivity is described in terms of the small polaron charge transport with the activation energy (E-p) increasing from 340 to 430 meV with an increase of the calcium content from x=0 to x=0.6. (C) 2012 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000307028300030	Publication Date	2012-03-31
	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; 2012 IF: 2.040
	Call Number	UA @ lucian @ c:irua:101119			Serial	3279
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	Author	Nagy, N.V.; Van Doorslaer, S.; Szabó-Plánka, T.; Van Rompaey, S.; Hamza, A.; Fülöp, F.; Tóth, G.K.; Rockenbauer, A.
	Title	Copper(II)-binding ability of stereoisomeric cis- and trans-2-aminocyclohexanecarboxylic acidl-phenylalanine dipeptides : a combined CW/pulsed EPR and DFT study			Type	A1 Journal article
	Year	2012	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	51	Issue	3	Pages	1386-1399
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	With the aim of an improved understanding of the metal-complexation properties of alicyclic β-amino acid stereoisomers, and their peptides, the complex equilibria and modes of coordination with copper(II) of l-phenylalanine (F) derivatives of cis/trans-2-aminocyclohexanecarboxylic acid (c/tACHC), i.e. the dipeptides F-c/tACHC and c/tACHC-F, were investigated by a combination of CW and pulsed EPR methods. For the interpretation of the experimental data, DFT quantum-chemical calculations were carried out. Simulation of a pH-dependent series of room-temperature CW-EPR spectra revealed the presence of EPR-active complexes ([Cu(aqua)]2+, [CuL]+, [CuLH1], [CuLH2]−, and [CuL2H1]−), and an EPR-inactive species ([Cu2L2H3]−) in aqueous solutions for all studied cases. [CuLH]2+ was included in the equilibrium model for the c/tACHC-Fcopper(II) systems, and [CuL2], together with two coordination isomers of [CuL2H1]−, were also identified in the F-tACHCcopper(II) system. Comparison of the complexation properties of the diastereomeric ligand pair F-(1S,2R)-ACHC and F-(1R,2S)-ACHC did not reveal significant differences. Considerably lower formation constants were obtained for the trans than for the cis isomers for both the F-c/tACHC and the c/tACHC-F pairs in the case of [CuLH1] involving tridentate coordination by the amino, the deprotonated peptide, and the carboxylate groups. A detailed structural analysis by pulsed EPR methods and DFT calculations indicated that there was no significant destabilization for the complexes of the trans isomers. The lower stability of their complexes was explained by the limitation that only the conformer with donor groups in equatorialequatorial ring positions can bind to copper(II), whereas both equatorial-axial conformers of the cis isomers are capable of binding. From a consideration of the proton couplings obtained with X-band 1H HYSCORE, 2H exchange experiments, and DFT, the thermodynamically most stable cyclohexane ring conformer was assigned for all four [CuLH1] complexes. For the F-cACHC case, the conformer did not match the most stable conformer of the free ligand.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000300474700029	Publication Date	2012-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 4.857; 2012 IF: 4.593
	Call Number	UA @ lucian @ c:irua:96729			Serial	515
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	Author	Muñoz, W.A.; Covaci, L.; Peeters, F.M.
	Title	Tight-binding study of bilayer graphene Josephson junctions			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	18	Pages	184505-184507
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using highly efficient simulations of the tight-binding Bogoliubov-de-Gennes model, we solved self-consistently for the pair correlation and the Josephson current in a superconducting-bilayer graphene-superconducting Josephson junction. Different doping levels for the non-superconducting link are considered in the short- and long-junction regimes. Self-consistent results for the pair correlation and superconducting current resemble those reported previously for single-layer graphene except at the Dirac point, where remarkable differences in the proximity effect are found, as well as a suppression of the superconducting current in the long-junction regime. Inversion symmetry is broken by considering a potential difference between the layers and we found that the supercurrent can be switched if the junction length is larger than the Fermi length.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000310840400005	Publication Date	2012-11-07
	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	13	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI). ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:105149			Serial	3661
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	Author	Müller, A.; Milošević, M.V.; Dale, S.E.C.; Engbarth, M.A.; Bending, S.J.
	Title	Magnetization measurements and Ginzburg-Landau simulations of micron-size \beta-tin samples : evidence for an unusual critical behavior of mesoscopic type-I superconductors			Type	A1 Journal article
	Year	2012	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	109	Issue	19	Pages	197003
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We describe investigations of the largely unexplored field of mesoscopic type-I superconductors. Micromagnetometry and 3D Ginzburg-Landau simulations of our single crystal β-tin samples in this regime reveal size- and temperature-dependent supercritical fields whose behavior is radically different from the bulk critical field HcB. We find that complete suppression of the intermediate state in medium-size samples can result in a surprising reduction of the critical field significantly below HcB. We also reveal an evolution of the superconducting-to-normal phase transition from the expected irreversible first order at low temperatures through the previously unobserved reversible first-order to a second-order transition close to Tc, where the critical field can be many times larger than HcB. Finally, we have identified striking correlations between the mesoscopic Hc3 for nucleation of surface superconductivity and the thermodynamic Hc near Tc. All these observations are entirely unexpected in the conventional type-I picture.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000310853100017	Publication Date	2012-11-09
	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	21	Open Access
	Notes	; This work was supported by the EPSRC-UK under Grant No. EP/E039944/1, and the Flemish Science Foundation (FWO). ;			Approved	Most recent IF: 8.462; 2012 IF: 7.943
	Call Number	UA @ lucian @ c:irua:102401			Serial	1893
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