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“Plasmonic goldsilver alloy on TiO2 photocatalysts with tunable visible light activity”. Verbruggen SW, Keulemans M, Filippousi M, Flahaut D, Van Tendeloo G, Lacombe S, Martens JA, Lenaerts S, Applied catalysis : B : environmental 156, 116 (2014). http://doi.org/10.1016/j.apcatb.2014.03.027
Abstract: Adaptation of the photoresponse of anatase TiO2 to match the solar spectrum is an important scientific challenge. Modification of TiO2 with noble metal nanoparticles displaying surface plasmon resonance effects is one of the promising approaches. Surface plasmon resonance typically depends on chemical composition, size, shape and spatial organization of the metal nanoparticles in contact with TiO2. AuxAg(1 − x) alloy nanoparticles display strong composition-dependent surface plasmon resonance in the visible light region of the spectrum. In this work, a general strategy is presented to prepare plasmonic TiO2-based photocatalysts with a visible light response that can be accurately tuned over a broad range of the spectrum. The application as self-cleaning material toward the degradation of stearic acid is demonstrated for a plasmonic TiO2 photocatalyst displaying visible light photoactivity at the intensity maximum of solar light around 490 nm.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.446
Times cited: 84
DOI: 10.1016/j.apcatb.2014.03.027
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“Platinumcarbon nanotube interaction”. Bittencourt C, Hecq M, Felten A, Pireaux JJ, Ghijsen J, Felicissimo MP, Rudolf P, Drube W, Ke X, Van Tendeloo G, Chemical physics letters 462, 260 (2008). http://doi.org/10.1016/j.cplett.2008.07.082
Abstract: The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 62
DOI: 10.1016/j.cplett.2008.07.082
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“Polaron correction to the D-center in a quantum well”. Shi JM, Peeters FM, Devreese JT, Physica: B : condensed matter 184, 417 (1993). http://doi.org/10.1016/0921-4526(93)90391-I
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.319
Times cited: 8
DOI: 10.1016/0921-4526(93)90391-I
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“Pore REconstruction and Segmentation (PORES) method for improved porosity quantification of nanoporous materials”. Van Eyndhoven G, Kurttepeli M, van Oers CJ, Cool P, Bals S, Batenburg KJ, Sijbers J, Ultramicroscopy 148, 10 (2015). http://doi.org/10.1016/j.ultramic.2014.08.008
Abstract: Electron tomography is currently a versatile tool to investigate the connection between the structure and properties of nanomaterials. However, a quantitative interpretation of electron tomography results is still far from straightforward. Especially accurate quantification of pore-space is hampered by artifacts introduced in all steps of the processing chain, i.e., acquisition, reconstruction, segmentation and quantification. Furthermore, most common approaches require subjective manual user input. In this paper, the PORES algorithm POre REconstruction and Segmentation is introduced; it is a tailor-made, integral approach, for the reconstruction, segmentation, and quantification of porous nanomaterials. The PORES processing chain starts by calculating a reconstruction with a nanoporous-specific reconstruction algorithm: the Simultaneous Update of Pore Pixels by iterative REconstruction and Simple Segmentation algorithm (SUPPRESS). It classifies the interior region to the pores during reconstruction, while reconstructing the remaining region by reducing the error with respect to the acquired electron microscopy data. The SUPPRESS reconstruction can be directly plugged into the remaining processing chain of the PORES algorithm, resulting in accurate individual pore quantification and full sample pore statistics. The proposed approach was extensively validated on both simulated and experimental data, indicating its ability to generate accurate statistics of nanoporous materials.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab; Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 2.843
Times cited: 7
DOI: 10.1016/j.ultramic.2014.08.008
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“Potential energy surface of B4 and the total atomization energies of B2, B3 and B4”. Martin JML, François JP, Gijbels R, Chemical physics letters 189, 529 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 50
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“Prospects for versatile phase manipulation in the TEM : beyond aberration correction”. Guzzinati G, Clark L, Béché, A, Juchtmans R, Van Boxem R, Mazilu M, Verbeeck J, Ultramicroscopy 151, 85 (2015). http://doi.org/10.1016/j.ultramic.2014.10.007
Abstract: In this paper we explore the desirability of a transmission electron microscope in which the phase of the electron wave can be freely controlled. We discuss different existing methods to manipulate the phase of the electron wave and their limitations. We show how with the help of current techniques the electron wave can already be crafted into specific classes of waves each having their own peculiar properties. Assuming a versatile phase modulation device is feasible, we explore possible benefits and methods that could come into existence borrowing from light optics where the so-called spatial light modulators provide programmable phase plates for quite some time now. We demonstrate that a fully controllable phase plate building on Harald Rose׳s legacy in aberration correction and electron optics in general would open an exciting field of research and applications.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 19
DOI: 10.1016/j.ultramic.2014.10.007
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“Quantification of crystalline and amorphous content in porous TiO2 samples from electron energy loss spectroscopy”. Bertoni G, Beyers E, Verbeeck J, Mertens M, Cool P, Vansant EF, Van Tendeloo G, Ultramicroscopy 106, 630 (2006). http://doi.org/10.1016/j.ultramic.2006.03.006
Abstract: We present an efficient method for the quantification of crystalline versus amorphous phase content in mesoporous materials, making use of electron energy loss spectroscopy. The method is based on fitting a superposition of core-loss edges using the maximum likelihood method with measured reference spectra. We apply the method to mesoporous TiO2 samples. We show that the absolute amount of the crystalline phase can be determined with an accuracy below 5%. This method takes also the amorphous phase into account, where standard X-ray diffraction is only quantitative for crystalline phases and not for amorphous phase. (c) 2006 Elsevier B.V.. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 2.843
Times cited: 83
DOI: 10.1016/j.ultramic.2006.03.006
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“Quantitative atomic resolution mapping using high-angle annular dark field scanning transmission electron microscopy”. Van Aert S, Verbeeck J, Erni R, Bals S, Luysberg M, van Dyck D, Van Tendeloo G, Ultramicroscopy 109, 1236 (2009). http://doi.org/10.1016/j.ultramic.2009.05.010
Abstract: A model-based method is proposed to relatively quantify the chemical composition of atomic columns using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) images. The method is based on a quantification of the total intensity of the scattered electrons for the individual atomic columns using statistical parameter estimation theory. In order to apply this theory, a model is required describing the image contrast of the HAADF STEM images. Therefore, a simple, effective incoherent model has been assumed which takes the probe intensity profile into account. The scattered intensities can then be estimated by fitting this model to an experimental HAADF STEM image. These estimates are used as a performance measure to distinguish between different atomic column types and to identify the nature of unknown columns with good accuracy and precision using statistical hypothesis testing. The reliability of the method is supported by means of simulated HAADF STEM images as well as a combination of experimental images and electron energy-loss spectra. It is experimentally shown that statistically meaningful information on the composition of individual columns can be obtained even if the difference in averaged atomic number Z is only 3. Using this method, quantitative mapping at atomic resolution using HAADF STEM images only has become possible without the need of simultaneously recorded electron energy loss spectra.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 166
DOI: 10.1016/j.ultramic.2009.05.010
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“Quenching of the Hall effect in localised high magnetic field regions”. Novoselov KS, Geim AK, Dubonos SV, Cornelissens YG, Peeters FM, Maan JC, Physica. E: Low-dimensional systems and nanostructures 12, 244 (2002). http://doi.org/10.1016/S1386-9477(01)00364-2
Abstract: We report the suppression of the Hall effect in a mesoscopic Hall cross with a strong magnetic field only in the centre and vanishingly small outside, The local magnetic field is produced by placing Dy pillar on top of a structure with a high-mobility two-dimensional electron gas. The effect is found to be due to a sharp increase of the number of back-scattered and quasi-localised electron orbits. The possibility of localising electrons inside the magnetic inhomogeneity region is discussed. (C) 2002 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 3
DOI: 10.1016/S1386-9477(01)00364-2
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“Random charge fluctuation effect on strongly correlated dust particles confined in two dimensions”. Rouaiguia L, Djebli M, Peeters F, Physics letters : A 372, 4487 (2008). http://doi.org/10.1016/j.physleta.2008.04.020
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.772
Times cited: 4
DOI: 10.1016/j.physleta.2008.04.020
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“Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study”. Neyts E, Tacq M, Bogaerts A, Diamond and related materials 15, 1663 (2006). http://doi.org/10.1016/j.diamond.2006.02.003
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 18
DOI: 10.1016/j.diamond.2006.02.003
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“Real space maps of magnetic moments on the atomic scale: theory and feasibility”. Schattschneider P, Ennen I, Stoger-Pollach M, Verbeeck J, Mauchamp V, Jaouen M, Ultramicroscopy 110, 1038 (2010). http://doi.org/10.1016/j.ultramic.2009.11.020
Abstract: The recently discovered EMCD technique (energy loss magnetic chiral dichroism) can detect atom specific magnetic moments with nanometer resolution, exploiting the spin selectivity of electronic transitions in energy loss spectroscopy. Yet, direct imaging of magnetic moments on the atomic scale is not possible. In this paper we present an extension of EMCD that can overcome this limit. As a model system we chose bcc Fe. We present image simulations of the L3 white line signal, based on the kinetic equation for the density matrix of the 200 kV probe electron. With actual progress in instrumentation (high brightness sources, aberration corrected lenses) this technique should allow direct imaging of spin moments on the atomic scale.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 10
DOI: 10.1016/j.ultramic.2009.11.020
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“Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data”. Müller K, Schowalter M, Jansen J, Tsuda K, Titantah J, Lamoen D, Rosenauer A, Ultramicroscopy 109, 802 (2009). http://doi.org/10.1016/j.ultramic.2009.03.029
Abstract: We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 8
DOI: 10.1016/j.ultramic.2009.03.029
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“Relation between structure, charge ordering and magnetotransport properties in Nd0.5Ca0.5Mn1-xCrxO3 manganites”. Schuddinck W, Van Tendeloo G, Barnabé, A, Hervieu M, Raveau B, Journal of magnetism and magnetic materials
T2 –, Symposium G Material Physics Issues and Applications of Magnetic Oxides, at the E-MRS Spring Meeting, JUN 01-04, 1999, Strasbourg, France 211, 105 (2000). http://doi.org/10.1016/S0304-8853(99)00720-9
Abstract: The relationships between incommensurability, charge ordering and magnetotransport properties in Nd0.5Ca0.5Mn1-xCrxO3 manganites have been studied by electron diffraction and lattice imaging versus temperature with 0.02 less than or equal to x less than or equal to 0.07. All compositions show an incommensurate superstructure over the whole temperature domain, despite the fact that they are ferromagnetic and conductive below 140 K, The q-vector (1/2 – delta)a* decreases with increasing temperature for all compositions x. For a given temperature q also decreases with x. Lattice images obtained at low temperature give a clear view of the characteristics of the incommensurate structure. They also provide a better understanding of the charge ordering process. The low-temperature form of the Cr-doped manganites is not a perfectly doubled cell [[2a(p)root 2 x 2a(p) x a(p)root 2]], but defects inducing a tripled cell occur pseudo-periodically. (C) 2000 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.63
Times cited: 16
DOI: 10.1016/S0304-8853(99)00720-9
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“Resonant bound bipolarons in a superlattice in a high magnetic field”. Shi JM, Peeters FM, Devreese JT, Surface science : a journal devoted to the physics and chemistry of interfaces 361/362, 397 (1996). http://doi.org/10.1016/0039-6028(96)00430-X
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.925
DOI: 10.1016/0039-6028(96)00430-X
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“Resonant magnetopolaron effect in GaAs/AlGaAs multiple quantum well structures”. Wang YJ, Nichel HA, McCombe BD, Peeters FM, Shi JM, Hai GQ, Wu XG, Eustis TJ, Schaff W, Physica. E: Low-dimensional systems and nanostructures 2, 161 (1998). http://doi.org/10.1016/S1386-9477(98)00035-6
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
DOI: 10.1016/S1386-9477(98)00035-6
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“Resonant tunneling through D- states”. Lok JGS, Geim AK, Maan JC, Marmorkos I, Peeters FM, Mori N, Eaves L, McDonnell P, Henini M, Sakai JW, Main PC, Surface science : a journal devoted to the physics and chemistry of interfaces 361/362, 247 (1996)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.925
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“Resonant tunnelling through D- states”. Lok JGS, Geim AK, Maan JC, Marmorkos I, Peeters FM, Mori N, Eaves L, McDonnell P, Henini M, Sakai JW, Main PC;, Surface science : a journal devoted to the physics and chemistry of interfaces
T2 –, 11th International Conference on the Electronic Properties of 2-Dimensional Systems (EP2DS XI), August 07-11, 1995, Univ. Nottingham, Nottingham, England 362, 247 (1996). http://doi.org/10.1016/0039-6028(96)00395-0
Abstract: We have studied tunnelling through Si donors incorporated in the quantum well of double barrier resonant tunnelling devices. In addition to a resonance associated with the ground state of a single donor (1s level), a novel donor-related resonance at a smaller binding energy is observed in high magnetic fields where it becomes dominant over the Is resonance. We attribute this novel feature to a D-minus state of a shallow donor.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.925
DOI: 10.1016/0039-6028(96)00395-0
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“Role of Nd/Ba substitution on the growth mode and on the structural properties of Nd-rich Re1(NdxBa2-x)Cu3O7-\delta (Re=Nd, Y) thin films”. Salluzzo M, Aruta C, Ausanio G, Bals S, d' Agostino A, Maglione MG, Physica: C : superconductivity 372-376, 675 (2002). http://doi.org/10.1016/S0921-4534(02)00828-6
Abstract: Thin films of the superconducting Nd1+xBa2−xCu3O7−δ (NBCO) and Y1(NdxBa2−x)Cu3O7−δ (YNBCO) compounds have been deposited by dc magnetron sputtering and diode high pressure oxygen sputtering. Different techniques, including scanning tunneling microscopy, atomic force microscopy, X-ray diffraction and transmission electron microscopy (TEM) have been used to study the film microstructures and the surface morphology. It is shown that the Nd/Ba exchange promotes a 2D heteroepitaxial growth in the case of the NBCO films deposited on (1 0 0) SrTiO3 substrates, with a suppression of the characteristic 3D spirals structures. On the contrary in YNBCO the Nd/Ba exchange does not provide a driving force for the suppression of screw-dislocations, since spirals or towers originated by screw and half loop dislocations are observed on the surface. TEM reveals that anti-phase boundaries are eliminated during the growth of NBCO films thanks to the Nd/Ba exchange while this mechanism is not operating in the case of YNBCO films.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.404
Times cited: 5
DOI: 10.1016/S0921-4534(02)00828-6
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“Room temperature (2a x 2b) superstructure formed in Sr-submitted Bi2(Sr1.6Y0.4)CaCu2Oy single crystals”. Zhang XF, Van Tendeloo G, Hu DW, Brabers VAM, Physica: C : superconductivity 278, 31 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.404
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“The rotational partition function of the symmetric top and the effect of K doubling thereon”. Martin JML, François JP, Gijbels R, Chemical physics letters 187, 375 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 6
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“Round-robin investigation of silicon-oxide on silicon reference materials for ellipsometry”. Vanhellemont J, Maes HE, Schaekers M, Armigliato A, Cerva H, Cullis A, de Sande J, Dinges H, Hallais J, Nayar V, Pickering C, Stehlé, JL, Van Landuyt J, Walker C, Werner H, Salieri P;, Applied surface science
T2 –, SYMP ON DIAGNOSTIC TECHNIQUES FOR SEMICONDUCTOR MATERIALS ANALYSIS AND, FABRICATION PROCESS CONTROL, AT THE 1992 SPRING CONF OF THE EUROPEAN, MATERIALS RESEARCH SOC, JUN 02-05, 1992, STRASBOURG, FRANCE 63, 45 (1993). http://doi.org/10.1016/0169-4332(93)90062-G
Abstract: The main results and conclusions are presented of a round robin study of silicon oxide on silicon reference samples for ellipsometry. The oxide films with nominal thicknesses of 10, 50 and 120 nm are grown by thermal oxidation. The oxide film thicknesses have been determined by single wavelength ellipsometry (SWE), by spectroscopic ellipsometry (SE) and by cross-sectional conventional and high-resolution transmission electron microscopy (TEM and HREM) in different laboratories. The main conclusions are that special precautions have to be taken in order to use TEM as a reliable thickness measurement technique; that single wavelength ellipsometry can be used with great accuracy and reproducibility for the 50 and 120 nm film thicknesses but that it shows some inherent problems for the 10 nm films; and that spectroscopic ellipsometry showed for all film thicknesses an accuracy and reproducibility which is clearly superior to that of SWE.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.711
Times cited: 13
DOI: 10.1016/0169-4332(93)90062-G
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“Simultaneous investigation of vertical transport and intersubband absorption in a superlattice: continuum Wannier-Strak ladders and next-nearest neighbor tunneling”. Helm M, Hilber W, Strasser G, de Meester R, Peeters FM, Wacker A, Physica: B : condensed matter 272, 194 (1999). http://doi.org/10.1016/S0921-4526(99)00269-0
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 1
DOI: 10.1016/S0921-4526(99)00269-0
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“Size dependence of the vortex states in mesoscopic superconductors”. Kanda A, Baelus BJ, Shimizu N, Tadano K, Peeters FM, Kadowaki K, Ootuka Y, Physica: C : superconductivity 445, 253 (2006). http://doi.org/10.1016/j.physc.2006.04.010
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 2
DOI: 10.1016/j.physc.2006.04.010
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“Size-dependence of vortex shells in mesoscopic superconducting disks”. Misko VR, Xu B, Peeters FM, Physica: C : superconductivity 468, 726 (2008). http://doi.org/10.1016/j.physc.2007.11.036
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 9
DOI: 10.1016/j.physc.2007.11.036
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“Snake orbits in hybrid semiconductor/ferromagnetic devices”. Peeters FM, Reijniers J, Badalian SM, Vasilopoulos P, Microelectronic engineering 47, 405 (1999). http://doi.org/10.1016/S0167-9317(99)00245-2
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM)
Impact Factor: 1.806
Times cited: 6
DOI: 10.1016/S0167-9317(99)00245-2
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“Spin-engineered quantum dots”. Fleurov V, Ivanov VA, Peeters FM, Vagner ID, Physica. E: Low-dimensional systems and nanostructures 14, 361 (2002). http://doi.org/10.1016/S1386-9477(01)00487-8
Abstract: Spatially nonhomogeneously spin polarized nuclei are proposed as a new mechanism to monitor electron states in a nanostructure, or as a means to create and, if necessary, reshape such nanostructures in the course of the experiment. We found that a polarization of nuclear spins may lift the spin polarization of the electron states in a nanostructure and, if sufficiently strong, leads to a polarization of the electron spins. Polarized nuclear spins may form an energy landscape capable of binding electrons with energy up to several meV and the localization radius > 100 Angstrom. (C) 2002 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 12
DOI: 10.1016/S1386-9477(01)00487-8
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“The spin structure of two vertically coupled quantum dots”. Partoens B, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 6, 577 (2000). http://doi.org/10.1016/S1386-9477(99)00114-9
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 2
DOI: 10.1016/S1386-9477(99)00114-9
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“Stability and dynamical properties of a double-layer Wigner crystal in two dimensions”. Goldoni G, Schweigert V, Peeters FM, Surface science : a journal devoted to the physics and chemistry of interfaces 361/362, 163 (1996). http://doi.org/10.1016/0039-6028(96)00359-7
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.925
Times cited: 4
DOI: 10.1016/0039-6028(96)00359-7
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“Stability of CH3 molecules trapped on hydrogenated sites of graphene”. Berdiyorov GR, Milošević, MV, Peeters FM, van Duin AT, Physica: B : condensed matter 455, 60 (2014). http://doi.org/10.1016/j.physb.2014.07.046
Abstract: We study the effect of a hydrogen atom on the thermal stability of a trapped CH3 molecule on graphene using ReaxFF molecular dynamics simulations. Due to the hydrogen-molecule interaction, enhanced pinning of the CH3 molecule is observed when it is positioned adjacent to the graphene site with the hydrogen atom. We discuss the formation process of such a stable configuration, which originates from different adhesion and migration energies of the hydrogen atom and the CH3 molecule. We also studied the effect of the CH3-H configuration on the electronic transport properties of graphene nanoribbons using first principles density-functional calculations. We found that the formation of the CH3-H structure results in extra features in the transmission spectrum due to the formation of strongly localized states, which are absent when the CH3 molecule is trapped on pristine graphene. Our findings will be useful in exploiting gas sensing properties of graphene, especially for selective detection of individual molecules. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 5
DOI: 10.1016/j.physb.2014.07.046
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