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	Author	Dong, H.M.; Xu, W.; Peeters, F.M.
	Title	High-field transport properties of graphene			Type	A1 Journal article
	Year	2011	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	110	Issue	6	Pages	063704,1-063704,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a theoretical investigation on the transport properties of graphene in the presence of high dc driving fields. Considering electron interactions with impurities and acoustic and optical phonons in graphene, we employ the momentum- and energy-balance equations derived from the Boltzmann equation to self-consistently evaluate the drift velocity and temperature of electrons in graphene in the linear and nonlinear response regimes. We find that the current-voltage relation exhibits distinctly nonlinear behavior, especially in the high electric field regime. Under the action of high-fields the large source-drain (sd) current density can be achieved and the current saturation in graphene is incomplete with increasing the sd voltage Vsd up to 3 V. Moreover, for high fields, Vsd>0.1 V, the heating of electrons in graphene occurs. It is shown that the sd current and electron temperature are sensitive to electron density and lattice temperature in the graphene device. This study is relevant to the application of graphene as high-field nano-electronic devices such as graphene field-effect transistors.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000295619300059	Publication Date	2011-09-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	17	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China (Grant No. 10974206) and the Department of Science and Technology of Yunnan Province. ;			Approved	Most recent IF: 2.068; 2011 IF: 2.168
	Call Number	UA @ lucian @ c:irua:93614			Serial	1433
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	Author	Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	Hydrogen impurities and native defects in CdO			Type	A1 Journal article
	Year	2011	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	110	Issue	6	Pages	063521,1-063521,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We have used first-principles calculations based on density functional theory to study point defects in CdO within the local density approximation and beyond (LDA+U). Hydrogen interstitials and oxygen vacancies are found to act as shallow donors and can be interpreted as the cause of conductivity in CdO. Hydrogen can also occupy an oxygen vacancy in its substitutional form and also acts as a shallow donor. Similar to what was found for ZnO and MgO, hydrogen creates a multicenter bond with its six oxygen neighbors in CdO. The charge neutrality level for native defects and hydrogen impurities has been calculated. It is shown that in the case of native defects, it is not uniquely defined. Indeed, this level depends highly on the chemical potentials of the species and one can obtain different values for different end states in the experiment. Therefore, a comparison with experiment can only be made if the chemical potentials of the species in the experiment are well defined. However, for the hydrogen interstitial defect, since this level is independent of the chemical potential of hydrogen, one can obtain a unique value for the charge neutrality level. We find that the Fermi level stabilizes at 0.43 eV above the conduction band minimum in the case of the hydrogen interstitial defect, which is in good agreement with the experimentally reported value of 0.4 eV.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000295619300041	Publication Date	2011-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	13	Open Access
	Notes	; The authors gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project, the FWO-Vlaanderen through Project G.0191.08 and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ;			Approved	Most recent IF: 2.068; 2011 IF: 2.168
	Call Number	UA @ lucian @ c:irua:93613			Serial	1533
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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	Xu, Q.; Zandbergen, H.W.; van Dyck, D.
	Title	Applying an information transmission approach to extract valence electron information from reconstructed exit waves			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	7	Pages	912-919
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	The knowledge of the valence electron distribution is essential for understanding the properties of materials. However this information is difficult to obtain from HREM images because it is easily obscured by the large scattering contribution of core electrons and by the strong dynamical scattering process. In order to develop a sensitive method to extract the information of valence electrons, we have used an information transmission approach to describe the electron interaction with the object. The scattered electron wave is decomposed in a set of basic functions, which are the eigen functions of the Hamiltonian of the projected electrostatic object potential. Each basic function behaves as a communication channel that transfers the information of the object with its own transmission characteristic. By properly combining the components of the different channels, it is possible to design a scheme to extract the information of valence electron distribution from a series of exit waves. The method is described theoretically and demonstrated by means of computer simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461000024	Publication Date	2011-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	1	Open Access
	Notes	Fwo			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:93623			Serial	146
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	Author	Goris, B.; Bals, S.; van den Broek, W.; Verbeeck, J.; Van Tendeloo, G.
	Title	Exploring different inelastic projection mechanisms for electron tomography			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	8	Pages	1262-1267
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	Several different projection mechanisms that all make use of inelastically scattered electrons are used for electron tomography. The advantages and the disadvantages of these methods are compared to HAADFSTEM tomography, which is considered as the standard electron tomography technique in materials science. The different inelastic setups used are energy filtered transmission electron microscopy (EFTEM), thickness mapping based on the log-ratio method and bulk plasmon mapping. We present a comparison that can be used to select the best inelastic signal for tomography, depending on different parameters such as the beam stability and nature of the sample. The appropriate signal will obviously also depend on the exact information which is requested.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461100039	Publication Date	2011-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	21	Open Access
	Notes	Fwo; Iap; Esteem 026019			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:91260UA @ admin @ c:irua:91260			Serial	1151
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	Author	de Backer, A.; Van Aert, S.; van Dyck, D.
	Title	High precision measurements of atom column positions using model-based exit wave reconstruction			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	9/10	Pages	1475-1482
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this paper, it has been investigated how to measure atom column positions as accurately and precisely as possible using a focal series of images. In theory, it is expected that the precision would considerably improve using a maximum likelihood estimator based on the full series of focal images. As such, the theoretical lower bound on the variances of the unknown atom column positions can be attained. However, this approach is numerically demanding. Therefore, maximum likelihood estimation has been compared with the results obtained by fitting a model to a reconstructed exit wave rather than to the full series of focal images. Hence, a real space model-based exit wave reconstruction technique based on the channelling theory is introduced. Simulations show that the reconstructed complex exit wave contains the same amount of information concerning the atom column positions as the full series of focal images. Only for thin samples, which act as weak phase objects, this information can be retrieved from the phase of the reconstructed complex exit wave.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461200004	Publication Date	2011-07-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	8	Open Access
	Notes	Fwo			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:91879			Serial	1438
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	Author	Verbeeck, J.; Bertoni, G.; Lichte, H.
	Title	A holographic biprism as a perfect energy filter?			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	7	Pages	887-893
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	It has often been stated that a holographic biprism represents a near perfect energy filter and only elastically scattered electrons can participate in the interference fringes. This is based on the assumption that the reference wave does not contain inelastically scattered electrons. In this letter we show that this is not exactly true because of the delocalised inelastic interaction of the reference wave with the sample. We experimentally and theoretically show that inelastic scattering plays a role in the fringe formation, but it is shown that this contribution is small and can usually be neglected in practice. (C) 2011 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461000021	Publication Date	2011-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	13	Open Access
	Notes	Fwo; Esteem 026019			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:97250UA @ admin @ c:irua:97250			Serial	1482
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	Author	Wang, A.; Chen, F.R.; Van Aert, S.; van Dyck, D.
	Title	A method to determine the local surface profile from reconstructed exit waves			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	8	Pages	1352-1359
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	Reconstructed exit waves are useful to quantify unknown structure parameters such as the position and composition of the atom columns at atomic scale. Existing techniques provide a complex wave in a flat plane which is close to the plane where the electrons leave the atom columns. However, due to local deviation in the flatness of the exit surface, there will be an offset between the plane of reconstruction and the actual exit of a specific atom column. Using the channelling theory, it has been shown that this defocus offset can in principle be determined atom column-by-atom column. As such, the surface roughness could be quantified at atomic scale. However, the outcome strongly depends on the initial plane of reconstruction especially in a crystalline structure. If this plane is further away from the true exit, the waves of the atom columns become delocalized and interfere mutually which strongly complicates the interpretation of the exit wave in terms of the local structure. In this paper, we will study the delocalization with defocus using the channelling theory in a more systematic way.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461100049	Publication Date	2011-05-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	3	Open Access
	Notes	Fwo			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:88941			Serial	2017
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	Author	Heidari Mezerji, H.; van den Broek, W.; Bals, S.
	Title	A practical method to determine the effective resolution in incoherent experimental electron tomography			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	5	Pages	330-336
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	It is not straightforward to determine resolution for a 3D reconstruction when performing an electron tomography experiment. Different contributions such as missing wedge and misalignment add up and often influence the final resolution in an anisotropic manner. The conventional resolution measures can not be used for all of the reconstruction techniques, especially for iterative techniques which are more commonly used for electron tomography in materials science. Here we define a quantitative resolution measure that determines the resolution in three orthogonal directions of the reconstruction. As an application we use this measure to determine the optimum number of simultaneous iterative reconstruction technique (SIRT) iterations to reconstruct the gold nanoparticles, based on a high angle annular dark field STEM (HAADF-STEM) tilt series.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000289396900005	Publication Date	2011-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	26	Open Access
	Notes	Esteem 026019; Fwo			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:87606			Serial	2688
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	Author	Schattschneider, P.; Verbeeck, J.
	Title	Theory of free electron vortices			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	9/10	Pages	1461-1468
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The recent creation of electron vortex beams and their first practical application motivates a better understanding of their properties. Here, we develop the theory of free electron vortices with quantized angular momentum, based on solutions of the Schrödinger equation for cylindrical boundary conditions. The principle of transformation of a plane wave into vortices with quantized angular momentum, their paraxial propagation through round magnetic lenses, and the effect of partial coherence are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461200002	Publication Date	2011-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	57	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:91882			Serial	3617
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	Author	van den Broek, W.; Van Aert, S.; Goos, P.; van Dyck, D.
	Title	Throughput maximization of particle radius measurements by balancing size and current of the electron probe			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	7	Pages	940-947
	Keywords	A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In thispaperweinvestigatewhichprobesizemaximizesthethroughputwhenmeasuringtheradiusof nanoparticlesinhighangleannulardarkfieldscanningtransmissionelectronmicroscopy(HAADFSTEM). The sizeandthecorrespondingcurrentoftheelectronprobedeterminetheprecisionoftheestimateofa particlesradius.Maximizingthroughputmeansthatamaximumnumberofparticlesshouldbeimaged withinagiventimeframe,sothataprespecifiedprecisionisattained.WeshowthatBayesianstatistical experimentaldesignisaveryusefulapproachtodeterminetheoptimalprobesizeusingacertainamount of priorknowledgeaboutthesample.Thedependenceoftheoptimalprobesizeonthedetectorgeometry and thediameter,variabilityandatomicnumberoftheparticlesisinvestigated.Anexpressionforthe optimalprobesizeintheabsenceofanykindofpriorknowledgeaboutthespecimenisderivedaswell.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000300461000026	Publication Date	2010-11-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:89657			Serial	3659
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	Author	Béché, A.; Rouvière, J.L.; Barnes, J.P.; Cooper, D.
	Title	Dark field electron holography for strain measurement			Type	A1 Journal article
	Year	2011	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	111	Issue	3	Pages	227-238
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Dark field electron holography is a new TEM-based technique for measuring strain with nanometer scale resolution. Here we present the procedure to align a transmission electron microscope and obtain dark field holograms as well as the theoretical background necessary to reconstruct strain maps from holograms. A series of experimental parameters such as biprism voltage, sample thickness, exposure time, tilt angle and choice of diffracted beam are then investigated on a silicon-germanium layer epitaxially embedded in a silicon matrix in order to obtain optimal dark field holograms over a large field of view with good spatial resolution and strain sensitivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000288638200007	Publication Date	2010-12-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 2.843; 2011 IF: 2.471
	Call Number	UA @ lucian @ c:irua:136368			Serial	4496
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	Author	Bittencourt, C.; Navio, C.; Nicolay, A.; Ruelle, B.; Godfroid, T.; Snyders, R.; Colomer, J.-F.; Lagos, M.J.; Ke, X.; Van Tendeloo, G.; Suarez-Martinez, I.; Ewels, C.P.
	Title	Atomic oxygen functionalization of vertically aligned carbon nanotubes			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	42	Pages	20412-20418
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Vertically aligned multiwalled carbon nanotubes (v-MWCNTs) are functionalized using atomic oxygen generated in a microwave plasma. X-ray photoelectron spectroscopy depth profile analysis shows that the plasma treatment effectively grafts oxygen exclusively at the v-MWCNT tips. Electron microscopy shows that neither the vertical alignment nor the structure of v-MWCNTs were affected by the plasma treatment. Density functional calculations suggest assignment of XPS C 1s peaks at 286.6 and 287.5 eV, to epoxy and carbonyl functional groups, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000296205600009	Publication Date	2011-10-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	31	Open Access
	Notes	Iap			Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91890			Serial	174
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	Author	Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
	Title	Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?			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	50	Pages	24839-24848
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297947700050	Publication Date	2011-11-16
	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	36	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:94303			Serial	273
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	Author	Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
	Title	Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation			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	15	Pages	4818-4823
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000288401200060	Publication Date	2011-03-02
	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	28	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:89858			Serial	1543
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	Author	Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K.
	Title	Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium			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	35	Pages	17523-17532
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000294386000037	Publication Date	2011-08-01
	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	9	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91714			Serial	1980
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	Author	Shenderova, O.A.; Vlasov, I.I.; Turner, S.; Van Tendeloo, G.; Orlinskii, S.B.; Shiryaev, A.A.; Khomich, A.A.; Sulyanov, S.N.; Jelezko, F.; Wrachtrup, J.
	Title	Nitrogen control in nanodiamond produced by detonation shock-wave-assisted synthesis			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	29	Pages	14014-14024
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Development of efficient production methods of nanodiamond (ND) particles containing substitutional nitrogen and nitrogen-vacancy (NV) complexes remains an important goal in the nanodiamond community. ND synthesized from explosives is generally not among the preferred candidates for imaging applications owing to lack of optically active particles containing NV centers. In this paper, we have systematically studied representative classes of NDs produced by detonation shock wave conversion of different carbon precursor materials, namely, graphite and a graphite/hexogen mixture into ND, as well as ND produced from different combinations of explosives using different cooling methods (wet or dry cooling). We demonstrate that (i) the N content in nanodiamond particles can be controlled through a correct selection of the carbon precursor material (addition of graphite, explosives composition); (ii) particles larger than approximately 20 nm may contain in situ produced optically active NV centers, and (iii) in ND produced from explosives, NV centers are detected only in ND produced by wet synthesis. ND synthesized from a mixture of graphite/explosive contains the largest amount of NV centers formed during synthesis and thus deserves special attention.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000292892500009	Publication Date	2011-06-08
	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	54	Open Access
	Notes	Esteem 026019; Fwo			Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91259			Serial	2342
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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	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	Satyawali, Y.; Seuntjens, P.; Van Roy, S.; Joris, I.; Vangeel, S.; Dejonghe, W.; Vanbroekhoven, K.
	Title	The addition of organic carbon and nitrate affects reactive transport of heavy metals in sandy aquifers			Type	A1 Journal article
	Year	2011	Publication	Journal of contaminant hydrology	Abbreviated Journal
	Volume	123	Issue	3/4	Pages	83-93
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Organic carbon introduction in the soil to initiate remedial measures, nitrate infiltration due to agricultural practices or sulphate intrusion owing to industrial usage can influence the redox conditions and pH, thus affecting the mobility of heavy metals in soil and groundwater. This study reports the fate of Zn and Cd in sandy aquifers under a variety of plausible in-situ redox conditions that were induced by introduction of carbon and various electron acceptors in column experiments. Up to 100% Zn and Cd removal (from the liquid phase) was observed in all the four columns, however the mechanisms were different. Metal removal in column K1 (containing sulphate), was attributed to biological sulphate reduction and subsequent metal precipitation (as sulphides). In the presence of both nitrate and sulphate (K2), the former dominated the process, precipitating the heavy metals as hydroxides and/or carbonates. In the presence of sulphate, nitrate and supplemental iron (Fe(OH)(3)) (K3), metal removal was also due to precipitation as hydroxides and/or carbonates. In abiotic column, K4, (with supplemental iron (Fe(OH)(3)), but no nitrate), cation exchange with soil led to metal removal. The results obtained were modeled using the reactive transport model PHREEQC-2 to elucidate governing processes and to evaluate scenarios of organic carbon, sulphate and nitrate inputs. (C) 2010 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000288979100001	Publication Date	2010-12-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-7722	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:105591			Serial	7419
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	Author	Prituzhalov, V.A.; Ardashnikova, E.I.; Vinogradov, A.A.; Dolgikh, V.A.; Videau, J.-J.; Fargin, E.; Abakumov, A.M.; Tarakina, N.V.; Van Tendeloo, G.
	Title	New anion-conducting solid solutions Bi_1-xTe_x(O,F)_2+\delta (x > 0.5) and glassceramic material on their base			Type	A1 Journal article
	Year	2011	Publication	Journal of fluorine chemistry	Abbreviated Journal	J Fluorine Chem
	Volume	132	Issue	12	Pages	1110-1116
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The anion-excess fluorite-like solid solutions with general composition Bi1−xTex(O,F)2+δ (x > 0.5) have been synthesized by a solid state reaction of TeO2, BiF3 and Bi2O3 at 873 K with following quenching. The homogeneity areas and polymorphism of the I ↔ IV Bi1−xTex(O,F)2+δ phases were investigated. The crystal structure of the low temperature IV-Bi1−xTex(O,F)2+δ phase has been solved using electron diffraction and X-ray powder diffraction (a = 11.53051(9) Å, S.G. Ia-3, RI = 0.046, RP = 0.041). Glass formation area in the Bi2O3BiF3TeO2 (10% TiO2) system was investigated. IVBi1−xTex(O,F)2+δ phase starts to crystallize at short-time (0.53 h) annealing of oxyfluoride glasses at temperatures above Tg (600615 K). The ionic conductivity of the crystalline Bi1−xTex(O,F)2+δ phase and corresponding glass-ceramics was investigated. Activation energy of conductivity Ea = 0.41(2) eV for the IV-Bi1−xTex(O,F)2+δ crystalline samples and Ea = 0.73 eV for the glass-ceramic samples were obtained. Investigation of the oxyfluoride samples with a constant cation ratio demonstrates essential influence of excess fluorine anions on the ionic conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000296936300011	Publication Date	2011-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-1139;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.101	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.101; 2011 IF: 2.033
	Call Number	UA @ lucian @ c:irua:93687			Serial	2305
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	43	Pages	17225-17231
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297380900026	Publication Date	2011-10-06
	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	116	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:92043			Serial	309
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	Author	Gasparotto, A.; Barreca, D.; Bekermann, D.; Devi, A.; Fischer, R.A.; Fornasiero, P.; Gombac, V.; Lebedev, O.I.; Maccato, C.; Montini, T.; Van Tendeloo, G.; Tondello, E.
	Title	F-doped Co₃O₄ photocatalysts for sustainable H₂ generation from water/ethanol			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	48	Pages	19362-19365
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	p-Type Co3O4 nanostructured films are synthesized by a plasma-assisted process and tested in the photocatalytic production of H2 from water/ethanol solutions under both near-UV and solar irradiation. It is demonstrated that the introduction of fluorine into p-type Co3O4 results in a remarkable performance improvement with respect to the corresponding undoped oxide, highlighting F-doped Co3O4 films as highly promising systems for hydrogen generation. Notably, the obtained yields were among the best ever reported for similar semiconductor-based photocatalytic processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297606500027	Publication Date	2011-11-04
	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	114	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:93628			Serial	1164
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	Author	Navulla, A.; Tsirlin, A.A.; Abakumov, A.M.; Shpanchenko, R.V.; Zhang, H.; Dikarev, E.V.
	Title	Fluorinated heterometallic \beta-diketonates as volatile single-source precursors for the synthesis of low-valent mixed-metal fluorides			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	4	Pages	692-694
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Hexafluoroacetylacetonates that contain lead and divalent first-row transition metals, PbM(hfac)4 (M = Ni (1), Co (2), Mn (3), Fe (4), and Zn (5)), have been synthesized. Their heterometallic structures are held together by strong Lewis acid−base interactions between metal atoms and diketonate ligands acting in chelating−bridging fashion. Compounds 1−5 are highly volatile and decompose below 350 °C. Fluorinated heterometallic β-diketonates have been used for the first time as volatile single-source precursors for the preparation of mixed-metal fluorides. Complex fluorides of composition Pb2MF6 have been obtained by decomposition of 1−5 in a two-zone furnace under low-pressure nitrogen flow. Lead−transition metal fluorides conform to orthorhombically distorted Aurivillius-type structure with layers of corner-sharing [MF6] octahedra separated by α-PbO-type (Pb2F2) blocks. Pb2NiF6 and Pb2CoF6 were found to exhibit magnetic ordering below 80 and 43 K, respectively. The ordering is antiferromagnetic, with a weak, uncompensated moment due to the canting of spins. The Pb2MF6 fluorides represent a new class of prospective magnetoelectric materials combining transition metals and lone-pair main-group cations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000287295300015	Publication Date	2010-12-21
	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	28	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:88820			Serial	1236
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	Author	Esken, D.; Turner, S.; Wiktor, C.; Kalidindi, S.B.; Van Tendeloo, G.; Fischer, R.A.
	Title	GaN@ZIF-8 : selective formation of gallium nitride quantum dots inside a zinc methylimidazolate framework			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	41	Pages	16370-16373
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The microporous zeolitic imidazolate framework [Zn(MeIM)2; ZIF-8; MeIM = imidazolate-2-methyl] was quantitatively loaded with trimethylamine gallane [(CH3)3NGaH3]. The obtained inclusion compound [(CH3)3NGaH3]@ZIF-8 reveals three precursor molecules per host cavity. Treatment with ammonia selectively yields the caged cyclotrigallazane intermediate (H2GaNH2)3@ZIF-8, and further annealing gives GaN@ZIF-8. This new composite material was characterized with FT-IR spectroscopy, solid-state NMR spectroscopy, powder X-ray diffraction, elemental analysis, (scanning) transmission electron microscopy combined with electron energy-loss spectroscopy, photoluminescence (PL) spectroscopy, and N2 sorption measurements. The data give evidence for the presence of GaN nanoparticles (13 nm) embedded in the cavities of ZIF-8, including a blue-shift of the PL emission band caused by the quantum size effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000295997500014	Publication Date	2011-09-13
	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	82	Open Access
	Notes	Hercules			Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:93582			Serial	1315
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	Author	Dixon, E.; Hadermann, J.; Ramos, S.; Goodwin, A.L.; Hayward, M.A.
	Title	Mn(I) in an extended oxide : the synthesis and characterization of La_1-xCa_xMnO_2+\delta (0.6\leq x\leq1)			Type	A1 Journal article
	Year	2011	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	133	Issue	45	Pages	18397-18405
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Reduction of La1xCaxMnO3 (0.6 ≤ x ≤ 1) perovskite phases with sodium hydride yields materials of composition La1xCaxMnO2+δ. The calcium-rich phases (x = 0.9, 1) adopt (La0.9Ca0.1)0.5Mn0.5O disordered rocksalt structures. However local structure analysis using reverse Monte Carlo refinement of models against pair distribution functions obtained from neutron total scattering data reveals lanthanum-rich La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases adopt disordered structures consisting of an intergrowth of sheets of MnO6 octahedra and sheets of MnO4 tetrahedra. X-ray absorption data confirm the presence of Mn(I) centers in La1xCaxMnO2+δ phases with x < 1. Low-temperature neutron diffraction data reveal La1xCaxMnO2+δ (x = 0.6, 0.67, 0.7) phases become antiferromagnetically ordered at low temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297381200065	Publication Date	2011-10-14
	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	33	Open Access
	Notes				Approved	Most recent IF: 13.858; 2011 IF: 9.907
	Call Number	UA @ lucian @ c:irua:94030			Serial	2094
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	Author	Parente, A.; Gorlé, C.; van Beeck, J.; Benocci, C.
	Title	A comprehensive modelling approach for the neutral atmospheric boundary layer : consistent inflow conditions, wall function and turbulence model			Type	A1 Journal article
	Year	2011	Publication	Boundary-layer meteorology	Abbreviated Journal	Bound-Lay Meteorol
	Volume	140	Issue	3	Pages	411-428
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report on a novel approach for the Reynolds-averaged Navier-Stokes (RANS) modelling of the neutral atmospheric boundary layer (ABL), using the standard k− turbulence model. A new inlet condition for turbulent kinetic energy is analytically derived from the solution of the k− model transport equations, resulting in a consistent set of fully developed inlet conditions for the neutral ABL. A modification of the standard k− model is also employed to ensure consistency between the inlet conditions and the turbulence model. In particular, the turbulence model constant C μ is generalized as a location-dependent parameter, and a source term is introduced in the transport equation for the turbulent dissipation rate. The application of the proposed methodology to cases involving obstacles in the flow is made possible through the implementation of an algorithm, which automatically switches the turbulence model formulation when going from the region where the ABL is undisturbed to the region directly affected by the building. Finally, the model is completed with a slightly modified version of the Richards and Hoxey rough-wall boundary condition. The methodology is implemented and tested in the commercial code Ansys Fluent 12.1. Results are presented for a neutral boundary layer over flat terrain and for the flow around a single building immersed in an ABL.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Dordrecht	Editor
	Language		Wos	000293923800004	Publication Date	2011-05-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0006-8314;1573-1472;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.573	Times cited	54	Open Access
	Notes				Approved	Most recent IF: 2.573; 2011 IF: 1.737
	Call Number	UA @ lucian @ c:irua:92341			Serial	450
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	Author	Corthals, S.; van Noyen, J.; Liang, D.; Ke, X.; Van Tendeloo, G.; Jacobs, P.; Sels, B.
	Title	A cyclic catalyst pretreatment in CO₂ for high yield production of Carbon nanofibers with narrow diameter distribution			Type	A1 Journal article
	Year	2011	Publication	Catalysis letters	Abbreviated Journal	Catal Lett
	Volume	141	Issue	11	Pages	1621-1624
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	This paper presents a cyclic catalyst pretreatment process to improve the CNF yield with narrow size distribution by sequentially feeding the CVD reactor with CH4/CO2 mixtures (carbon deposition) and CO2 (carbon removal) prior to the actual growth process. A mechanism based on a break-up of large Ni particles tentatively explains the beneficial effect of the cyclic carbon deposition/removal CVD procedure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Basel	Editor
	Language		Wos	000296471400006	Publication Date	2011-09-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1011-372X;1572-879X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.799	Times cited	1	Open Access
	Notes	Iwt; Iap			Approved	Most recent IF: 2.799; 2011 IF: 2.242
	Call Number	UA @ lucian @ c:irua:91888			Serial	598
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	Author	de Clippel, F.; Harkiolakis, A.; Vosch, T.; Ke, X.; Giebeler, L.; Oswald, S.; Houthoofd, K.; Jammaer, J.; Van Tendeloo, G.; Martens, J.A.; Jacobs, P.A.; Baron, G.V.; Sels, B.F.; Denayer, J.F.M.
	Title	Graphitic nanocrystals inside the pores of mesoporous silica : synthesis, characterization and an adsorption study			Type	A1 Journal article
	Year	2011	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	144	Issue	1/3	Pages	120-133
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	This work presents a new carbonsilica hybrid material, denoted as CSM, with remarkable sorption properties. It consists of intraporous graphitic nanocrystals grown in the pores of mesoporous silica. CSM is obtained by a subtle incipient wetness impregnation of Al-containing mesoporous silica with furfuryl alcohol (FA)/hemelitol solutions. Both the volume match of the impregnation solution with that of the silica template pore volume, and the presence of Al3+ in the silica, are crucial to polymerize FA selectively inside the mesopores. Carbonization of the intraporous polymer was then performed by pyrolysis under He up to 1273 K. The resulting CSMs were examined by SEM, HRTEM, 27Al MAS NMR, N2 adsorption, XRD, TGA, TPD, XPS, pycnometry and Raman spectroscopy. Mildly oxidized graphitic-like carbon nanoblocks, consisting of a few graphene-like sheets, were thus identified inside the template mesopores. Random stacking of these carbon crystallites generates microporosity resulting in biporous materials at low carbon content and microporous materials at high carbon loadings. Very narrow pore distributions were obtained when pyrolysis was carried out under slow heating rate, viz. 1 K min−1. Adsorption and shape selective properties of the carbon filled mesoporous silica were studied by performing pulse chromatography and breakthrough experiments, and by measuring adsorption isotherms of linear and branched alkanes. Whereas the parent mesoporous silica shows unselective adsorption, their CSM analogues preferentially adsorb linear alkanes. The sorption capacity and selectivity can be adjusted by changing the pore size of the template or by varying the synthesis conditions. A relation between the carbon crystallites size and the shape selective behaviour of the corresponding CSM for instance is demonstrated. Most interestingly, CSM shows separation factors for linear and branched alkanes up to values comparable to those of zeolitic molecular sieves.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000293435400016	Publication Date	2011-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	15	Open Access
	Notes				Approved	Most recent IF: 3.615; 2011 IF: 3.285
	Call Number	UA @ lucian @ c:irua:92325			Serial	1380
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	Author	Guda, A.A.; Smolentsev, N.; Verbeeck, J.; Kaidashev, E.M.; Zubavichus, Y.; Kravtsova, A.N.; Polozhentsev, O.E.; Soldatov, A.V.
	Title	X-ray and electron spectroscopy investigation of the coreshell nanowires of ZnO:Mn			Type	A1 Journal article
	Year	2011	Publication	Solid state communications	Abbreviated Journal	Solid State Commun
	Volume	151	Issue	19	Pages	1314-1317
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	ZnO/ZnO:Mn coreshell nanowires were studied by means of X-ray absorption spectroscopy of the Mn K- and L2,3-edges and electron energy loss spectroscopy of the O K-edge. The combination of conventional X-ray and nanofocused electron spectroscopies together with advanced theoretical analysis turned out to be fruitful for the clear identification of the Mn phase in the volume of the coreshell structures. Theoretical simulations of spectra, performed using the full-potential linear augmented plane wave approach, confirm that the shell of the nanowires, grown by the pulsed laser deposition method, is a real dilute magnetic semiconductor with Mn2+ atoms at the Zn sites, while the core is pure ZnO.
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	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000295492200003	Publication Date	2011-06-30
	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	12	Open Access
	Notes	We acknowledge the Helmholtz-Zentrum Berlin – Electron storage ring BESSY-II for provision of synchrotron radiation at the Russian-German beamline and financial support. This research was supported by the Russian Ministry to education and science (RPN 2.1.1. 5932 grant and RPN 2.1.1.6758 grant). N.S. and A.G. would like to thank the Russian Ministry of Education for providing the fellowships of President of Russian Federation to study abroad. We would like to thank the UGINFO computer center of Southern federal university for providing the computer time.			Approved	Most recent IF: 1.554; 2011 IF: 1.649
	Call Number	UA @ lucian @ c:irua:92831			Serial	3925
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