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	Author	Fang, C.M.; van Huis, M.A.; Jansen, J.; Zandbergen, H.W.
	Title	Role of carbon and nitrogen in Fe₂C and Fe₂N from first-principles calculations			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	84	Issue	9	Pages	094102-094102,10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Although Fe2C and Fe2N are technologically important materials, the exact nature of the chemical bonding of C and N atoms and the related impact on the electronic properties are at present unclear. Here, results of first-principles electronic structure calculations for Fe2X (X = C, N) phases are presented. The electronic structure calculations show that the roles of N and C in iron nitrides and carbides are comparable, and that the X-X interactions have significant impact on electronic properties. Accurate analysis of the spatially resolved differences in electron densities reveals a subtle distinction between the chemical bonding and charge transfer of N and C ions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000294772800003	Publication Date	2011-09-09
	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				Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:92327			Serial	2912
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	Author	Masir, M.R.; Matulis, A.; Peeters, F.M.
	Title	Scattering of Dirac electrons by circular mass barriers : valley filter and resonant scattering			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	84	Issue	24	Pages	245413-245413,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The scattering of two-dimensional (2D) massless Dirac electrons is investigated in the presence of a random array of circular mass barriers. The inverse momentum relaxation time and the Hall factor are calculated and used to obtain parallel and perpendicular resistivity components within linear transport theory. We found a nonzero perpendicular resistivity component which has opposite sign for electrons in the different K and K′ valleys. This property can be used for valley filter purposes. The total cross section for scattering on penetrable barriers exhibits resonances due to the presence of quasibound states in the barriers that show up as sharp gaps in the cross section while for Schrödinger electrons they appear as peaks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000297934500008	Publication Date	2011-12-12
	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	32	Open Access
	Notes	; This work was supported by the European Science Foundation (ESF) under the EUROCORES Program Euro-GRAPHENE within the project CONGRAN. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:94383			Serial	2951
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	Author	Quintana, M.; Montellano, A.; Esau del Rio Castillo, A.; Van Tendeloo, G.; Bittencourt, C.; Prato, M.
	Title	Selective organic functionalization of graphene bulk or graphene edges			Type	A1 Journal article
	Year	2011	Publication	Chemical communications	Abbreviated Journal	Chem Commun
	Volume	47	Issue	33	Pages	9330-9332
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Graphene sheets have been functionalized with a PAMAM dendron, finding that graphene can be efficiently functionalized all over the surface, or only at the edges, depending on the reactions used in the functionalization process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000293648200010	Publication Date	2011-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345;1364-548X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.319	Times cited	84	Open Access
	Notes				Approved	Most recent IF: 6.319; 2011 IF: 6.169
	Call Number	UA @ lucian @ c:irua:91892			Serial	2968
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	Author	Kirsanova, M.A.; Reshetova, L.N.; Olenev, A.V.; Abakumov, A.M.; Shevelkov, A.V.
	Title	Semiclathrates of the GePTe system : synthesis and crystal structures			Type	A1 Journal article
	Year	2011	Publication	Chemistry: a European journal	Abbreviated Journal	Chem-Eur J
	Volume	17	Issue	20	Pages	5719-5726
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Novel compounds [Ge46−xPx]Tey (13.9≤x≤15.6, 5.92≤y≤7.75) with clathrate-like structures have been prepared and structurally characterized. They crystallize in the space group Fmequation image with the unit cell parameter changing from 20.544(2) to 20.698(2) Å (Z=8) on going from x=13.9 to x=15.6. Their crystal structure is composed of a covalently bonded Ge[BOND]P framework that hosts tellurium atoms in the guest positions and can be viewed as a peculiar variant of the type I clathrate superstructure. In contrast to the conventional type I clathrates, [Ge46−xPx]Tey contain tricoordinated (3b) atoms and no vacancies in the framework positions. As a consequence of the transformation of the framework, the majority of the guest tellurium atoms form a single covalent bond with the host framework and thus the title compounds are the first representative of semiclathrates with covalent bonding. A comparison is made with silicon clathrates and the evolution of the crystal structure upon changing the tellurium content is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000290216000028	Publication Date	2011-04-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.317	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 5.317; 2011 IF: 5.925
	Call Number	UA @ lucian @ c:irua:89773			Serial	2981
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	Author	Dachraoui, W.; Yang, T.; Liu, C.; Ling, G.; Hadermann, J.; Van Tendeloo, G.; Llobet, A.; Greenblatt, M.
	Title	Short-range layered A-site ordering in double perovskites NaLaBB'O₆ (B = Mn, Fe; B' = Nb, Ta)			Type	A1 Journal article
	Year	2011	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	23	Issue	9	Pages	2398-2406
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The new compounds NaLaFeTaO6, NaLaFeNbO6, NaLaMnTaO6, and NaLaMnNbO6 have been synthesized and characterized with a combination of transmission electron microscopy, X-ray powder diffraction (XRPD), neutron powder diffraction (NPD), and magnetization measurements. Through electron microscopy study, a local layered order of the A-cations has been detected without the typical occurrence of rock salt order at the B-cation site. Satellite reflections in the electron diffraction related to the local layered order are not visible on the XRPD or NPD patterns. The occurrence of local layered order is supported by pair distribution function analysis, which also reveals the presence of uncorrelated displacements of the Nb and Ta cations. The octahedra are tilted according to the system a−b+a−, and the coordinates were refined from XRPD and NPD with a disordered cation distribution in the space group Pnma. The magnetic exchange interactions in NaLaFeTaO6 and NaLaFeNbO6 are antiferromagnetic, while they are ferromagnetic in NaLaMnTaO6 and NaLaMnNbO6. Long-range magnetic ordering is not observed down to 4 K for any of the compositions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000290063600016	Publication Date	2011-04-14
	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	14	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 9.466; 2011 IF: 7.286
	Call Number	UA @ lucian @ c:irua:89944			Serial	2996
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	Author	Lindner, H.; Murtazin, A.; Groh, S.; Niemax, K.; Bogaerts, A.
	Title	Simulation and experimental studies on plasma temperature, flow velocity, and injector diameter effects for an inductively coupled plasma			Type	A1 Journal article
	Year	2011	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	83	Issue	24	Pages	9260-9266
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	An inductively coupled plasma (ICP) is analyzed by means of experiments and numerical simulation. Important plasma properties are analyzed, namely, the effective temperature inside the central channel and the mean flow velocity inside the plasma. Furthermore, the effect of torches with different injector diameters is studied by the model. The temperature inside the central channel is determined from the end-on collected line-to-background ratio in dependence of the injector gas flow rates. Within the limits of 3% deviation, the results of the simulation and the experiments are in good agreement in the range of flow rates relevant for the analysis of relatively large droplets, i.e., 50 μm. The deviation increases for higher gas flow rates but stays below 6% for all flow rates studied. The velocity of the gas inside the coil region was determined by side-on analyte emission measurements with single monodisperse droplet introduction and by the analysis of the injector gas path lines in the simulation. In the downstream region significantly higher velocities were found than in the upstream region in both the simulation and the experiment. The quantitative values show good agreement in the downstream region. In the upstream region, deviations were found in the absolute values which can be attributed to the flow conditions in that region and because the methods used for velocity determination are not fully consistent. Eddy structures are found in the simulated flow lines. These affect strongly the way taken by the path lines of the injector gas and they can explain the very long analytical signals found in the experiments at low flow rates. Simulations were performed for different injector diameters in order to find conditions where good analyte transport and optimum signals can be expected. The results clearly show the existence of a transition flow rate which marks the lower limit for effective analyte transport conditions through the plasma. A rule-of-thumb equation was extracted from the results from which the transition flow rate can be estimated for different injector diameters and different injector gas compositions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297946900013	Publication Date	2011-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	34	Open Access
	Notes				Approved	Most recent IF: 6.32; 2011 IF: 5.856
	Call Number	UA @ lucian @ c:irua:94001			Serial	3009
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	Author	Tinck, S.; Bogaerts, A.; Shamiryan, D.
	Title	Simultaneous etching and deposition processes during the etching of silicon with a Cl₂/O₂/Ar inductively coupled plasma			Type	A1 Journal article
	Year	2011	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	8	Issue	6	Pages	490-499
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this article, surface processes occurring during the etching of Si with a Cl2/O2/Ar plasma are investigated by means of experiments and modeling. Cl2-based plasmas are commonly used to etch silicon, while a small fraction of O2 is added to protect the sidewalls from lateral etching during the shallow trench isolation process. When the oxygen fraction exceeds a critical value, the wafer surface process changes from an etching regime to a deposition regime, drastically reducing the etch rate. This effect is commonly referred to as the etch stop phenomenon. To gain better understanding of this mechanism, the oxygen fraction is varied in the gas mixture and special attention is paid to the effects of oxygen and of the redeposition of non-volatile etched species on the overall etch/deposition process. It is found that, when the O2 flow is increased, the etch process changes from successful etching to the formation of a rough surface, and eventually to the actual growth of an oxide layer which completely blocks the etching of the underlying Si. The size of this etch stop island was found to increase as a function of oxygen flow, while its thickness was dependent on the amount of Si etched. This suggests that the growth of the oxide layer mainly depends on the redeposition of non-volatile etch products. The abrupt change in the etch rate as a function of oxygen fraction was not found back in the oxygen content of the plasma, suggesting the competitive nature between oxidation and chlorination at the wafer. Finally, the wafer and reactor wall compositions were investigated by modeling and it was found that the surface rapidly consisted mainly of SiO2 when the O2 flow was increased above about 15 sccm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000292116800003	Publication Date	2011-03-29
	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; 2011 IF: 2.468
	Call Number	UA @ lucian @ c:irua:90926			Serial	3014
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	Author	Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F.
	Title	Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	33	Pages	16619-16624
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000294077000047	Publication Date	2011-06-24
	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	46	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91715			Serial	3024
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	Author	Ding, F.; Li, B.; Akopian, N.; Perinetti, U.; Chen, Y.H.; Peeters, F.M.; Rastelli, A.; Zwiller, V.; Schmidt, O.G.
	Title	Single neutral excitons confined in AsBr₃ in situ etched InGaAs quantum rings			Type	A1 Journal article
	Year	2011	Publication	Journal of nanoelectronics and optoelectronics	Abbreviated Journal	J Nanoelectron Optoe
	Volume	6	Issue	1	Pages	51-57
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We observe the evolution of single self-assembled semiconductor quantum dots into quantum rings during AsBr3 in situ etching. The direct three-dimensional imaging of In(Ga)As nanostructures embedded in GaAs matrix is demonstrated by selective wet chemical etching combined with atomic force microscopy. Single neutral excitons confined in these quantum rings are studied by magneto-photoluminescence. Oscillations in the exciton radiative recombination energy and in the emission intensity are observed under an applied magnetic field. Further, we demonstrate that the period of the oscillations can be tuned by a gate potential that modifies the exciton confinement. The experimental results, combined with calculations, indicate that the exciton Aharonov-Bohm effect may account for the observed effects.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000290692200005	Publication Date	2011-04-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1555-130X;1555-1318;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.497	Times cited	3	Open Access
	Notes	; We acknowledge L. P. Kouwenhoven and Z. G. Wang for support, C. C. Bof Bufon, C. Deneke, V. Fomin, A. Govorov, S. Kiravittaya, and Wen-Hao Chang for their help and discussions. We are grateful for the financial support of NWO (VIDI), the CAS-MPG programm, the DFG (FOR730), BMBF (No. 01BM459), NSFC China (60625402), and Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 0.497; 2011 IF: 0.556
	Call Number	UA @ lucian @ c:irua:90187			Serial	3025
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	Author	Smeulders, G.; van Oers, C.; Van Havenbergh, K.; Houthoofd, K.; Mertens, M.; Martens, J.A.; Bals, S.; Maes, B.U.W.; Meynen, V.; Cool, P.
	Title	Smart heating profiles for the synthesis of benzene bridged periodic mesoporous organosilicas			Type	A1 Journal article
	Year	2011	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	175	Issue		Pages	585-591
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY)
	Abstract	In this study the effects of the heating rate and heating time on the formation of crystal-like benzene bridged periodic mesoporous organosilicas (PMOs) are investigated. The time needed to heat up an autoclave during the hydrothermal treatment has shown to be crucial in the synthesis of PMOs, while the total duration of heating gave rise to only minor differences. By choosing a smart heating profile, superior PMO materials can be obtained in a short time. Different heating profiles in a range from one minute to one hour are adopted by microwave equipment and compared with conventional heating methods. The heating rate has a large influence on the porosity characteristics and the uniformity of the obtained particles. Moreover, two new alternative synthetic strategies to adopt the smart heating profile are presented, in order to give some possible solutions for the expensive microwave equipment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000297875900069	Publication Date	2011-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	7	Open Access
	Notes	Fwo; Goa-Bof			Approved	Most recent IF: 6.216; 2011 IF: 3.461
	Call Number	UA @ lucian @ c:irua:93630			Serial	3044
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	Author	Hadermann, J.; Abakumov, A.M.; Turner, S.; Hafideddine, Z.; Khasanova, N.R.; Antipov, E.V.; Van Tendeloo, G.
	Title	Solving the structure of Li ion battery materials with precession electron diffraction : application to Li₂CoPo₄F			Type	A1 Journal article
	Year	2011	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	23	Issue	15	Pages	3540-3545
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The crystal structure of the Li2CoPO4F high-voltage cathode for Li ion rechargeable batteries has been completely solved from precession electron diffraction (PED) data, including the location of the Li atoms. The crystal structure consists of infinite chains of CoO4F2 octahedra sharing common edges and linked into a 3D framework by PO4 tetrahedra. The chains and phosphate anions together delimit tunnels filled with the Li atoms. This investigation demonstrates that PED can be successfully applied for obtaining structural information on a variety of Li-containing electrode materials even from single micrometer-sized crystallites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000293357100019	Publication Date	2011-07-11
	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	46	Open Access
	Notes	Fwo; Bof			Approved	Most recent IF: 9.466; 2011 IF: 7.286
	Call Number	UA @ lucian @ c:irua:90357			Serial	3053
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	Author	Delville, R.; Shi, H.; James, R.D.; Schryvers, D.
	Title	Special microstructures and twin features in Ti₅₀Ni_50-x(Pd,Au)_x at small hysteresis			Type	A1 Journal article
	Year	2011	Publication	Diffusion and defect data : solid state data : part B : solid state phenomena	Abbreviated Journal
	Volume	172/174	Issue		Pages	105-110
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The breaking of symmetry due to atomic displacements in the austenite-martensite phase transformation generally leads to their crystallographic incompatibility. Energy minimizing accommodation mechanisms such as martensite twinning have been recently shown to be a source of hysteresis and irreversible plastic deformation. Compatibility between the two phases can however be achieved by carefully tuning lattice parameters through composition change. A dramatic drop in hysteresis and novel microstructures such as a lowering of the amount of twin lamella are then observed. Related theoretical and simulation works also support the existence of such microstructures including peculiar self-accommodating configurations at near-compatibility. We present the transmission electron microscopy (TEM) study of these novel microstructures for the alloy systems Ti50Ni50-xPdx and Ti50Ni50-xAux where the composition was systemically tuned to approach perfect compatibility. High resolution imaging of the interface between austenite and martensite supplies evidences of compatibility at the atomic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Vaduz	Editor
	Language		Wos	000303359700016	Publication Date	2011-07-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1662-9779;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	3	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:90155			Serial	3069
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	Author	Wu, Z.; Peeters, F.M.; Chang, K.
	Title	Spin and momentum filtering of electrons on the surface of a topological insulator			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	16	Pages	162101,1-162101,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate theoretically the transport properties of Dirac fermions on the surface of a three-dimensional topological insulator. Dirac electrons can be totally reflected in front of a magnetic/electric p-n junction. For a p-n-p structure, multiple total internal reflections at the interfaces result in the bound states in the channel, which behaves like an electronic waveguide. This p-n-p like structure exhibits spin and momentum filtering features and could be used as a spin and/or charge diode.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000289842700032	Publication Date	2011-04-18
	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	33	Open Access
	Notes	; ;			Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:89971			Serial	3076
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	Author	Glazov, M.M.; Semina, M.A.; Badalyan, S.M.; Vignale, G.
	Title	Spin-current generation from Coulomb-Rashba interaction in semiconductor bilayers			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	84	Issue	3	Pages	033305-033305,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electrons in double-layer semiconductor heterostructures experience a special type of spin-orbit interaction that arises in each layer from the perpendicular component of the Coulomb electric field created by electron-density fluctuations in the other layer. We show that this interaction, acting in combination with the usual spin-orbit interaction, can generate a spin current in one layer when a charge current is driven in the other. This effect is distinct symmetrywise from the spin-Hall drag. The spin current is not, in general, perpendicular to the drive current.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000293129200001	Publication Date	2011-07-26
	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	5	Open Access
	Notes	; M.M.G. and M. A. S. are grateful to RFBR, EU projects Spinoptronics and POLAPHEN, and the “Dynasty” Foundation-ICFPM for financial support. S. M. B. acknowledges support from EU Grant No. PIIF-GA-2009-235394, the DFG SFB 689, and the Belgium Science Policy (IAP). G. V. acknowledges support from NSF Grant No. DMR-0705460. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:91740			Serial	3081
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	Author	Abakumov, A.M.; Tsirlin, A.A.; Perez-Mato, J.M.; Petřiček, V.; Rosner, H.; Yang, T.; Greenblatt, M.
	Title	Spiral ground state against ferroelectricity in the frustrated magnet BiMnFe₂O₆			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	21	Pages	214402-214402,10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+ and Fe3+ cations, this centrosymmetric compound undergoes a transition into an incommensurate antiferromagnetically ordered state below TN≃220 K. The magnetic structure is characterized by the propagation vector k=[0,β,0] with β≃0.14 and the P221211′(0β0)0s0s magnetic superspace symmetry. It comprises antiferromagnetic helixes propagating along the b axis. The magnetic moments lie in the ac plane and rotate about π(1+β)≃204.8-deg angle between the adjacent magnetic atoms along b. The spiral magnetic structure arises from the peculiar frustrated arrangement of exchange couplings in the ab plane. The antiferromagnetic coupling along the c axis cancels the possible electric polarization and prevents ferroelectricity in BiMnFe2O6.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000291197400001	Publication Date	2011-06-03
	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	12	Open Access
	Notes				Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:90080			Serial	3107
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	Author	Fang, C.M.; van Huis, M.A.; Zandbergen, H.W.
	Title	Stability and structures of the \epsilon-phases of iron nitrides and iron carbides from first principles			Type	A1 Journal article
	Year	2011	Publication	Scripta materialia	Abbreviated Journal	Scripta Mater
	Volume	64	Issue	3	Pages	296-299
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	First-principles calculations were performed for the ε-phases and other iron carbides/nitrides with hexagonal close-packed Fe sublattices. Although these nitrides/carbides have similar crystal structures, they exhibit different chemical and physical properties. Relative to α-Fe, graphite and N2, all the ε-type nitrides are stable, while all the carbides are metastable. The lattice parameters of the ε-iron nitrides vary differently from those of the ε-carbides, as a function of the concentration of X (Xdouble bond; length as m-dashN, C). The structural relationships of ε-Fe2X with η-Fe2X and ζ-Fe2X are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000285323300022	Publication Date	2010-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.747	Times cited	29	Open Access
	Notes				Approved	Most recent IF: 3.747; 2011 IF: 2.699
	Call Number	UA @ lucian @ c:irua:86974			Serial	3120
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	Author	Tian, H.; Schryvers, D.; Liu, D.; Jiang, Q.; van Humbeeck, J.
	Title	Stability of Ni in nitinol oxide surfaces			Type	A1 Journal article
	Year	2011	Publication	Acta biomaterialia	Abbreviated Journal	Acta Biomater
	Volume	7	Issue	2	Pages	892-899
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The stability of Ni in titanium oxide surface layers on nitinol wires known to release certain amounts of Ni was investigated by first principles density functional theory and transmission electron microscopy. The oxides were identified as a combination of TiO and TiO2 depending on the thickness of the layer. The calculations indicate that free Ni atoms can exist in TiO at ambient temperature while Ni particles form in TiO2, which was confirmed by the transmission electron microscopy observations. The results are discussed with respect to surface stability and Ni release due to free Ni atoms and Ni particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	S.l.	Editor
	Language		Wos	000286707700047	Publication Date	2010-09-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1742-7061;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.319	Times cited	39	Open Access
	Notes	Fwo			Approved	Most recent IF: 6.319; 2011 IF: 4.865
	Call Number	UA @ lucian @ c:irua:85998			Serial	3128
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	Author	Canioni, R.; Roch-Marchal, C.; Sécheresse, F.; Horcajada, P.; Serre, C.; Hardi-Dan, M.; Férey, G.; Grenèche, J.-M.; Lefebvre, F.; Chang, J.-S.; Hwang, Y.-K.; Lebedev, O.; Turner, S.; Van Tendeloo, G.
	Title	Stable polyoxometalate insertion within the mesoporous metal organic framework MIL-100(Fe)			Type	A1 Journal article
	Year	2011	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	21	Issue	4	Pages	1226-1233
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Successful encapsulation of polyoxometalate (POM) within the framework of a mesoporous iron trimesate MIL-100(Fe) sample has been achieved by direct hydrothermal synthesis in the absence of fluorine. XRPD, 31P MAS NMR, IR, EELS, TEM and 57Fe Mössbauer spectrometry corroborate the insertion of POM within the cavities of the MOF. The experimental Mo/Fe ratio is 0.95, in agreement with the maximum theoretical amount of POM loaded within the pores of MIL-100(Fe), based on steric hindrance considerations. The POM-MIL-100(Fe) sample exhibits a pore volume of 0.373 cm3 g−1 and a BET surface area close to 1000 m2 g−1, indicating that small gas molecules can easily diffuse inside the cavities despite the presence of heavy phosphomolybdates. These latter contribute to the decrease in the overall surface area, due to the increase in molar weight, by 65%. Moreover, the resulting Keggin containing MIL-100(Fe) solid is stable in aqueous solution with no POM leaching even after more than 2 months. In addition, no exchange of the Keggin anions by tetrabutylammonium perchlorate in organic media has been observed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000286110400042	Publication Date	2010-11-25
	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	158	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:88642			Serial	3145
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	Author	Vanhumbeeck, J.-F.; Tian, H.; Schryvers, D.; Proost, J.
	Title	Stress-assisted crystallisation in anodic titania			Type	A1 Journal article
	Year	2011	Publication	Corrosion science	Abbreviated Journal	Corros Sci
	Volume	53	Issue	4	Pages	1269-1277
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The relationship between the microstructural and internal stress evolution during Ti anodising is discussed. Samples anodised galvanostatically to 12 V and 40 V, corresponding to different stages of the internal stress evolution, were examined by in-plane and cross-section transmission electron microscopy. Electron diffraction patterns have been complemented with stoichiometry data obtained from energy loss near edge structure spectra. The sample anodised to 40 V was observed to consist of two regions, with a crystallised inner region adjacent to the metal/oxide interface. Crystallisation of this region is associated with the presence of large compressive internal stresses which build up during anodising up to 12 V.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000288972000016	Publication Date	2010-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010-938X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited	11	Open Access
	Notes	Fwo			Approved	Most recent IF: 5.245; 2011 IF: 3.734
	Call Number	UA @ lucian @ c:irua:88385			Serial	3177
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	Author	Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Structural and vibrational properties of amorphous GeO₂ from first-principles			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	20	Pages	202110,1-202110,3
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The structural and vibrational properties of amorphous germanium oxide (a-GeO<sub>2</sub>) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO<sub>2</sub> structure by first-principles molecular dynamics and analyze its structural properties. The vibrational spectra is then calculated within a density-functional approach. Both static and dynamic properties are in good agreement with experimental data. We next generate defects in our structure (oxygen vacancies with several density and charge states) and consider the most stable atomic configurations, focusing on the vibrational features of threefold coordinated O and divalent Ge centers.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000290812100038	Publication Date	2011-05-20
	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	226	Open Access
	Notes				Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:90222			Serial	3202
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	Author	Rusakov, D.; Abakumov, A.M.; Yamaura, K.; Belik, A.A.; Van Tendeloo, G.; Takayama-Muromachi, E.
	Title	Structural evolution of the BiFeO₃-LaFeO₃ system			Type	A1 Journal article
	Year	2011	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	23	Issue	2	Pages	285-292
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The (1 − x)BiFeO3−xLaFeO3 system has been investigated and characterized by room-temperature and high-temperature laboratory and synchrotron powder X-ray diffraction, electron diffraction, high-resolution transmission electron microscopy, differential scanning calorimetry, and magnetization measurements. At room temperature, the ferroelectric R3c phase is observed for 0.0 ≤ x ≤ 0.10. The PbZrO3-related √2ap × 2√2ap × 4ap superstructure (where ap is the parameter of the cubic perovskite subcell) is observed for Bi0.82La0.18FeO3, while an incommensurately modulated phase is formed for 0.19 ≤ x ≤ 0.30 with the √2ap × 2ap × √2ap basic unit cell. The GdFeO3-type phase with space group Pnma (√2ap × 2ap × √2ap) is stable at 0.50 ≤ x ≤ 1. Bi0.82La0.18FeO3 has no detectable homogeneity range (space group Pnam, a = 5.6004(1) Å, b = 11.2493(3) Å, c = 15.6179(3) Å). The incommensurately modulated Bi0.75La0.25FeO3 structure was solved from synchrotron X-ray powder diffraction data (Imma(00γ)s00 superspace group, a = 5.5956(1) Å, b = 7.8171(1) Å, c = 5.62055(8) Å, q = 0.4855(4)c*, RP = 0.023, RwP = 0.033). In this structure, cooperative displacements of the Bi and O atoms occur, which order within the (AO) (where A = Bi, La) layers, resulting in an antipolar structure. Local fluctuations of the intralayer antipolar ordering are compensated by an interaction with the neighboring (AO) layers. A coupling of the antipolar displacements with the cooperative tilting distortion of the perovskite octahedral framework is proposed as the origin of the incommensurability. All the phases transform to the GdFeO3-type structure at high temperatures. Bi0.82La0.18FeO3 shows an intermediate PbZrO3-type phase with √2ap × 2√2ap × 2ap (space group Pbam; a = 5.6154(2) Å, b = 11.2710(4) Å, and c = 7.8248(2) Å at 570 K). The compounds in the compositional range of 0.18 ≤ x ≤ 0.95 are canted antiferromagnets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000286160800021	Publication Date	2010-12-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	133	Open Access
	Notes				Approved	Most recent IF: 9.466; 2011 IF: 7.286
	Call Number	UA @ lucian @ c:irua:88650			Serial	3236
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	Author	Dzhurakhalov, A.A.; Peeters, F.M.
	Title	Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	10	Pages	3258-3266
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES)
	Abstract	Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000291959300014	Publication Date	2011-04-15
	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	46	Open Access
	Notes	; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ;			Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:90877			Serial	3275
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	Author	Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P.
	Title	Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes			Type	A1 Journal article
	Year	2011	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	208	Issue	6	Pages	1252-1258
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000292945800008	Publication Date	2011-02-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access
	Notes	; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ;			Approved	Most recent IF: 1.775; 2011 IF: 1.463
	Call Number	UA @ lucian @ c:irua:91941			Serial	3343
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	Author	Covaci, L.; Peeters, F.M.
	Title	Superconducting proximity effect in graphene under inhomogeneous strain			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	84	Issue	24	Pages	241401-241401,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interplay between quantum Hall states and Cooper pairs is usually hindered by the suppression of the superconducting state due to the strong magnetic fields needed to observe the quantum Hall effect. From this point of view, graphene is special since it allows the creation of strong pseudomagnetic fields due to strain. We show that in a Josephson junction made of strained graphene, Cooper pairs will diffuse into the strained region. The pair correlation function will be sublattice polarized due to the polarization of the local density of states in the zero pseudo-Landau level. We uncover two regimes: (1) one in which the cyclotron radius is larger than the junction length, in which case the supercurrent will be enhanced, and (2) the long junction regime where the supercurrent is strongly suppressed because the junction becomes an insulator. In the latter case quantized Hall states form and Andreev scattering at the normal/superconducting interface will induce edge states. Our numerical calculation has become possible due to an extension of the Chebyshev-Bogoliubovde Gennes method to computations on video cards (GPUs).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000297766600003	Publication Date	2011-12-06
	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	27	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Euro GRAPHENE project CONGRAN. Discussions with Andrey Chaves are gratefully acknowledged. ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:93962			Serial	3364
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	Author	Shenderova, O.; Koscheev, A.; Zaripov, N.; Petrov, I.; Skryabin, Y.; Detkov, P.; Turner, S.; Van Tendeloo, G.
	Title	Surface chemistry and properties of ozone-purified detonation nanodiamonds			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	20	Pages	9827-9837
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Nanodiamond from ozone purification (NDO) demonstrates very distinctive properties within the class of detonation nanodiamonds, namely very high acidity and high colloidal stability in a broad pH range. To understand the origin of these unusual properties of NDO, the nature of the surface functional groups formed during detonation soot oxidation by ozone needs to be revealed. In this work, thermal desorption mass spectrometry (TDMS) and IR spectroscopy were used for the identification of surface groups and it was concluded that carboxylic anhydride groups prevail on the NDO surface. On the basis of the temperature profiles of the desorbed volatile products and their mass balance, it is hypothesized that decomposition of carboxylic anhydride groups from NDO during heating proceeds by two different mechanisms. Other distinctive features of NDO in comparison with air-treated nanodiamond are also reported.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000290652200001	Publication Date	2011-04-28
	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	105	Open Access
	Notes	Esteem 026019; Fwo			Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:89556			Serial	3394
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	Author	Verberck, B.
	Title	Symmetry-adapted rotator functions for molecules in cylindrical confinement			Type	A1 Journal article
	Year	2011	Publication	International journal of molecular sciences	Abbreviated Journal	Int J Mol Sci
	Volume	12	Issue	1	Pages	317-333
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a general description of the formalism of symmetry-adapted rotator functions (SARFs) for molecules in cylindrical confinement. Molecules are considered as clusters of interaction centers (ICs), can have any symmetry, and can display different types of ICs. Cylindrical confinement can be realized by encapsulation in a carbon nanotube (CNT). The potential energy of a molecule surrounded by a CNT can be calculated by evaluating a limited number of terms of an expansion into SARFs, which offers a significant reduction of the computation time. Optimal molecular orientations can be deduced from the resulting potential energy landscape. Examples, including the case of a molecule with cubic symmetry inside a CNT, are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286583400017	Publication Date	2011-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1422-0067;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.226	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 3.226; 2011 IF: NA
	Call Number	UA @ lucian @ c:irua:88048			Serial	3402
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	Author	Esquivel, M.R.; Zelaya, E.
	Title	Synthesis and characterisation of lanthanide-based dioxide			Type	A1 Journal article
	Year	2011	Publication	Advances in applied ceramics	Abbreviated Journal	Adv Appl Ceram
	Volume	110	Issue	4	Pages	219-224
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In the present work, the microstructure and structure of La(0.25)Ce(0.52)Nd(0.17)Pr(0.06)(OH)(3) and La(0.25)Ce(0.52)Nd(0.17)Pr(0.06)O(2) is obtained from transmission electron microscopy and X-ray diffraction measurements. Space group P6(3)/m is assigned to the structure of La(0.25)Ce(0.52)Nd(0.17)Pr(0.06)(OH)(3). Lanthanides are assigned to Wyckoff positions 2c. Cell parameters are a=6.375(5) angstrom and c=3.753(5) angstrom. The thermal decomposition of this compound was studied by differential scanning calorimetry. The process is exothermal with an enthalpy change Delta H degrees value of -254 +/- 10 kJ mol(-1). The decomposition kinetics is complex and two global processes with E(a) values of 98 +/- 4 and 61 +/- 2 kJ mol 21 were observed. The product is a lanthanide dioxide. Space group Fm3m is assigned to the La(0.25)Ce(0.52)Nd(0.17)Pr(0.06)O(2). Lanthanides are distributed in Wyckoff positions 4a. The cell parameter is a=5.479(5) angstrom. Nanopores in the oxide surface are obtained using this method and characterised by STEM measurements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Leeds	Editor
	Language		Wos	000291206700006	Publication Date	2011-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1743-6753;1743-6761;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.325	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.325; 2011 IF: 0.871
	Call Number	UA @ lucian @ c:irua:105588			Serial	3410
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	Author	Yang, T.; Perkisas, T.; Hadermann, J.; Croft, M.; Ignatov, A.; Van Tendeloo, G.; Greenblatt, M.
	Title	Synthesis and structure determination of ferromagnetic semiconductors LaAMnSnO₆(A = Sr, Ba)			Type	A1 Journal article
	Year	2011	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	21	Issue	1	Pages	199-205
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	LaAMnSnO(6) (A = Sr, Ba) have been synthesized by high temperature solid-state reactions under dynamic 1% H(2)/Ar flow. Rietveld refinements on room temperature powder X-ray diffraction data indicate that LaSrMnSnO(6) crystallizes in the GdFeO(3)-structure, with space group Pnma and, combined with transmission electron microscopy, LaBaMnSnO(6) in Imma. Both space groups are common in disordered double-perovskites. The Mn(3+) and Sn(4+) ions whose valence states were confirmed by X-ray absorption spectroscopy, are completely disordered over the B-sites and the BO(6) octahedra are slightly distorted. LaAMnSnO(6) are ferromagnetic semiconductors with a T(C) = 83 K for the Sr- and 66 K for the Ba-compound. The title compounds, together with the previously reported LaCaMnSnO(6) provide an interesting example of progression from Pnma to Imma as the tolerance factor increases. An analysis of the relationship between space group and tolerance factor for the series LaAMnMO(6) (A = Ca, Sr, Ba; M = Sn, Ru) provides a better understanding of the symmetry determination for double perovskites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000285067300025	Publication Date	2010-10-26
	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	3	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:95527			Serial	3440
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	Author	Novitskaya, M.; Makhnach, L.; Ivashkevich, L.; Pankov, V.; Klein, H.; Regeau, A.; David, J.; Gemmi, M.; Hadermann, J.; Strobel, P.
	Title	Synthesis, crystal structure and physico-chemical properties of the new quaternary oxide Sr₅BiNi₂O_9.6			Type	A1 Journal article
	Year	2011	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	184	Issue	12	Pages	3262-3268
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A new black quaternary oxide Sr5BiNi2O9.6 was synthesized by solid state reaction at 1200 °C. Its structure was solved by electron crystallography and X-ray powder refinement, yielding a tetragonal structure with space group I4/mmm, a=5.3637 (2) Å, c=17.5541(5) Å, Z=4. The structure can be described as a stacking of (Bi,Sr)O rocksalt slabs and SrNiO3−δ perovskite slabs. The initial nickel valence is close to +3.1. Thermogravimetry and high-temperature oxygen coulometry showed that this compound has variable oxygen content as a function of temperature and oxygen pressure, and ultimately decomposes when heated in low oxygen pressure above 800 °C. It is a metallic conductor with n-type conduction. Its thermoelectric power was determined and found to be −20 and −38 μV/K at 300 and 650 °C, respectively. Magnetic measurements confirm the nickel valence close to +3 and show evidence of magnetic ordering at 20 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000297662500021	Publication Date	2011-10-20
	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	4	Open Access
	Notes				Approved	Most recent IF: 2.299; 2011 IF: 2.159
	Call Number	UA @ lucian @ c:irua:94016			Serial	3451
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	Author	Barreca, D.; Carraro, G.; Gasparotto, A.; Maccato, C.; Lebedev, O.I.; Parfenova, A.; Turner, S.; Tondello, E.; Van Tendeloo, G.
	Title	Tailored vapor-phase growth of Cu_xO-TiO₂(x=1,2) nanomaterials decorated with Au particles			Type	A1 Journal article
	Year	2011	Publication	Langmuir: the ACS journal of surfaces and colloids	Abbreviated Journal	Langmuir
	Volume	27	Issue	10	Pages	6409-6417
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report on the fabrication of CuxOTiO2 (x = 1, 2) nanomaterials by an unprecedented vapor-phase approach. The adopted strategy involves the growth of porous CuxO matrices by means of chemical vapor deposition (CVD), followed by the controlled dispersion of TiO2 nanoparticles. The syntheses are performed on Si(100) substrates at temperatures of 400550 °C under wet oxygen atmospheres, adopting Cu(hfa)2·TMEDA (hfa =1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = N,N,N′,N′-tetramethylethylenediamine) and Ti(O-iPr)2(dpm)2 (O-iPr = isopropoxy; dpm = 2,2,6,6-tetramethyl-3,5-heptanedionate) as copper and titanium precursors, respectively. Subsequently, finely dispersed gold nanoparticles are introduced in the as-prepared systems via radio frequency (RF)-sputtering under mild conditions. The synthesis process results in the formation of systems with chemical composition and nano-organization strongly dependent on the nature of the initial CuxO matrix and on the deposited TiO2 amount. The decoration with low-size gold clusters paves the way to the engineering of hierarchically organized nanomaterials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000290292900082	Publication Date	2011-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0743-7463;1520-5827;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.833	Times cited	36	Open Access
	Notes	Fwo			Approved	Most recent IF: 3.833; 2011 IF: 4.186
	Call Number	UA @ lucian @ c:irua:88940			Serial	3467
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