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Author Reniers, G.; Sörensen, K.; Vrancken, K. doi  isbn
openurl 
  Title Sustainable industrial chemistry from a nontechnological viewpoint Type H1 Book chapter
  Year 2013 Publication Abbreviated Journal  
  Volume Issue Pages 33-41 T2 - Management principles of sustainable in  
  Keywords H1 Book chapter; Economics; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2013-03-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN 9783527330997; 9783527649488 Additional Links (up) UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:106566 Serial 8629  
Permanent link to this record
 

 
Author Van Eynde, E.; Tytgat, T.; Smits, M.; Verbruggen, S.W.; Hauchecorne, B.; Lenaerts, S. doi  openurl
  Title Biotemplated diatom silica-titania materials for air purification Type A1 Journal article
  Year 2013 Publication Photochemical & photobiological sciences Abbreviated Journal Photoch Photobio Sci  
  Volume 12 Issue 4 Pages 690-695  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract We present a novel manufacture route for silicatitania photocatalysts using the diatom microalga Pinnularia sp. Diatoms self-assemble into porous silica cell walls, called frustules, with periodic micro-, meso- and macroscale features. This unique hierarchical porous structure of the diatom frustule is used as a biotemplate to incorporate titania by a solgel methodology. Important material characteristics of the modified diatom frustules under study are morphology, crystallinity, surface area, pore size and optical properties. The produced biosilicatitania material is evaluated towards photocatalytic activity for NOx abatement under UV radiation. This research is the first step to obtain sustainable, well-immobilised silicatitania photocatalysts using diatoms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000316572500016 Publication Date 2012-10-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1474-905x; 1474-9092 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.344 Times cited 18 Open Access  
  Notes ; ; Approved Most recent IF: 2.344; 2013 IF: 2.939  
  Call Number UA @ admin @ c:irua:106625 Serial 5930  
Permanent link to this record
 

 
Author Van Laer, K.; Tinck, S.; Samara, V.; de Marneffe, J.F.; Bogaerts, A. pdf  doi
openurl 
  Title Etching of low-k materials for microelectronics applications by means of a N2/H2 plasma : modeling and experimental investigation Type A1 Journal article
  Year 2013 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 22 Issue 2 Pages 025011-25019  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, we investigate the etch process of so-called low-k organic material by means of a N2/H2 capacitively coupled plasma, as applied in the micro-electronics industry for the manufacturing of computer chips. In recent years, such an organic material has emerged as a possible alternative for replacing bulk SiO2 as a dielectric material in the back-end-of-line, because of the smaller parasitic capacity between adjacent conducting lines, and thus a faster propagation of the electrical signals throughout the chip. Numerical simulations with a hybrid plasma model, using an extensive plasma and surface chemistry set, as well as experiments are performed, focusing on the plasma properties as well as the actual etching process, to obtain a better insight into the underlying mechanisms. Furthermore, the effects of gas pressure, applied power and gas composition are investigated to try to optimize the etch process. In general, the plasma density reaches a maximum near the wafer edge due to the so-called 'edge effect'. As a result, the etch rate is not uniform but will also reach its maximum near the wafer edge. The pressure seems not to have a big effect. A higher power increases the etch rate, but the uniformity becomes (slightly) worse. The gas mixing ratio has no significant effect on the etch process, except when a pure H2 or N2 plasma is used, illustrating the synergistic effects of a N2/H2 plasma. In fact, our calculations reveal that the N2/H2 plasma entails an ion-enhanced etch process. The simulation results are in reasonable agreement with the experimental values. The microscopic etch profile shows the desired anisotropic shape under all conditions under study.  
  Address  
  Corporate Author Thesis  
  Publisher Institute of Physics Place of Publication Bristol Editor  
  Language Wos 000317275400013 Publication Date 2013-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252;1361-6595; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 13 Open Access  
  Notes Approved Most recent IF: 3.302; 2013 IF: 3.056  
  Call Number UA @ lucian @ c:irua:106654 Serial 1084  
Permanent link to this record
 

 
Author Čevik, U.; Akbulut, S.; Makarovska, Y.; Van Grieken, R. pdf  doi
openurl 
  Title Polarized-beam high-energy EDXRF in geological samples Type A1 Journal article
  Year 2013 Publication Spectroscopy letters Abbreviated Journal  
  Volume 46 Issue 1 Pages 36-46  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Certified reference materials (NIST 1645, BCR 143, IAEA 7, BCR 141, NIESCRM02, and IAEA 375) were used for determining the performance of a secondary target energy-dispersive X-ray fluorescence (EDXRF) spectrometer, Epsilon 5 (PANalytical, Almelo, the Netherlands). For the evaluation of the EDXRF spectra with polarized-beam high-energy excitation, the WinAxil software package has been applied. The results showed that Epsilon 5, EDXRF spectrometry is favorable for the determination of elemental concentrations in geological samples, but the sample preparation has the largest influence on the precision. However, they presented good agreement with certified values for most of the elements.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000314018900005 Publication Date 2013-01-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0038-7010 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:106754 Serial 8392  
Permanent link to this record
 

 
Author Akbulut, S.; Van Grieken, R.; Kilic, M.A.; Čevik, U.; Rotondo, G.G. pdf  doi
openurl 
  Title Identification of heavy metal origins related to chemical and morphological soil properties using several non-destructive X-ray analytical methods Type A1 Journal article
  Year 2013 Publication Environmental monitoring and assessment Abbreviated Journal  
  Volume 185 Issue 3 Pages 2377-2394  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Soils are complex mixtures of organic, inorganic materials, and metal compounds from anthropogenic sources. In order to identify the pollution sources, their magnitude and development, several X-ray analytical methods were applied in this study. The concentrations of 16 elements were determined in all the soil samples using energy dispersive X-ray fluorescence spectrometry. Soils of unknown origin were observed by scanning electron microscopy equipped with a Si(Li) X-ray detector using Monte Carlo simulation approach. The mineralogical analyses were carried out using X-ray diffraction spectrometry. Due to the correlations between heavy metals and oxide compounds, the samples were analyzed also by electron probe microanalyzer (EPMA) in order to have information about their oxide contents. On the other hand, soil pH and salinity levels were identified owing to their influence between heavy metal and soil-surface chemistry. Moreover, the geoaccumulation index (I geo) enables the assessment of contamination by comparing current and pre-industrial concentrations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000314033300029 Publication Date 2012-06-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1420-2026; 1573-2967 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:106755 Serial 8052  
Permanent link to this record
 

 
Author Akbulut, S.; Krupinska, B.; Worobiec, A.; Čevik, U.; Taskin, H.; Van Grieken, R.; Samek, L.; Wiłkojć, E. pdf  doi
openurl 
  Title Gross alpha and beta activities of airborne particulate samples from Wawel Royal Castle Museum in Cracow, Poland Type A1 Journal article
  Year 2013 Publication Journal of radioanalytical and nuclear chemistry Abbreviated Journal  
  Volume 295 Issue 2 Pages 1567-1573  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)  
  Abstract Soils are complex mixtures of organic, inorganic materials, and metal compounds from anthropogenic sources. In order to identify the pollution sources, their magnitude and development, several X-ray analytical methods were applied in this study. The concentrations of 16 elements were determined in all the soil samples using energy dispersive X-ray fluorescence spectrometry. Soils of unknown origin were observed by scanning electron microscopy equipped with a Si(Li) X-ray detector using Monte Carlo simulation approach. The mineralogical analyses were carried out using X-ray diffraction spectrometry. Due to the correlations between heavy metals and oxide compounds, the samples were analyzed also by electron probe microanalyzer (EPMA) in order to have information about their oxide contents. On the other hand, soil pH and salinity levels were identified owing to their influence between heavy metal and soil-surface chemistry. Moreover, the geoaccumulation index (I geo) enables the assessment of contamination by comparing current and pre-industrial concentrations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000313713300105 Publication Date 2012-07-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0236-5731; 1588-2780 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:106763 Serial 8012  
Permanent link to this record
 

 
Author Godoi, R.H.M.; Carneiro, B.H.B.; Paralovo, S.L.; Campos, V.P.; Tavares, T.M.; Evangelista, H.; Van Grieken, R.; Godoi, A.F.L. pdf  doi
openurl 
  Title Indoor air quality of a museum in a subtropical climate : the Oscar Niemeyer museum in Curitiba, Brazil Type A1 Journal article
  Year 2013 Publication The science of the total environment Abbreviated Journal  
  Volume 452 Issue Pages 314-320  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The assessment of damage to indoor cultural heritage, in particular by pollutants, is nowadays a major and growing concern for curators and conservators. Nevertheless, although many museums have been widely investigated in Europe, the effects of particulate matter and gaseous pollutants in museums under tropical and subtropical climates and with different economic realities are still unclear. An important portion of the world's cultural heritage is currently in tropical countries where both human and financial resources for preserving museum collections are limited. Hence, our aim is to assess the damage that can be caused to the artwork by pollution in hot and humid environments, where air quality and microclimatic condition differences can cause deterioration. As a case study, particulate matter as well as gases were collected at the Oscar Niemeyer Museum (MON) in Curitiba, Brazil, where large modern and contemporary works of art are displayed. NO2, SO2, O3, Acetic Acid, Formic Acids and BTEX, in the ambient air, were sampled by means of passive diffusive sampling and their concentrations were determined by IC or GCMS. The particulate matter was collected in bulk form and analyzed with the use of energy dispersive X-ray fluorescence and aethalometer. The chemical compositions of individual particles were quantitatively elucidated, including low-Z components like C, N and O, as well as higher-Z elements, using automated electron probe microanalysis. The gaseous and particulate matter levels were then compared with the concentrations obtained for the same pollutants in other museums, located in places with different climates, and with some reference values provided by international cultural heritage conservation centers. Results are interpreted separately and as a whole with the specific aim of identifying compounds that could contribute to the chemical reactions taking place on the surfaces of artifacts and which could potentially cause irreversible damage to the artworks.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000318530600034 Publication Date 2013-03-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0048-9697; 1879-1026 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:106766 Serial 8083  
Permanent link to this record
 

 
Author Zhang, Q.-Z.; Liu, Y.-X.; Jiang, W.; Bogaerts, A.; Wang, Y.-N. pdf  doi
openurl 
  Title Heating mechanism in direct current superposed single-frequency and dual-frequency capacitively coupled plasmas Type A1 Journal article
  Year 2013 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 22 Issue 2 Pages 025014-25018  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this work particle-in-cell/Monte Carlo collision simulations are performed to study the heating mechanism and plasma characteristics in direct current (dc) superposed radio-frequency (RF) capacitively coupled plasmas, operated both in single-frequency (SF) and dual-frequency (DF) regimes. An RF (60/2 MHz) source is applied on the bottom electrode to sustain the discharge, and a dc source is fixed on the top electrode. The heating mechanism appears to be very different in dc superposed SF and DF discharges. When only a single source of 60 MHz is applied, the plasma bulk region is reduced by the dc source, thus the ionization rate and hence the electron density decrease with rising dc voltage. However, when a DF source of 60 and 2 MHz is applied, the electron density can increase upon addition of a dc voltage, depending on the gap length and applied dc voltage. This is explained from the spatiotemporal ionization rates in the DF discharge. In fact, a completely different behavior is observed for the ionization rate in the two half-periods of the LF source. In the first LF half-period, the situation resembles the dc superposed SF discharge, and the reduced plasma bulk region due to the negative dc bias results in a very small effective discharge area and a low ionization rate. On the other hand, in the second half-period, the negative dc bias is to some extent counteracted by the LF voltage, and the sheath close to the dc electrode becomes particularly thin. Consequently, the amplitude of the high-frequency sheath oscillations at the top electrode is largely enhanced, while the LF sheath at the bottom electrode is in its expanding phase and can thus well confine the high-energy electrons. Therefore, the ionization rate increases considerably in this second LF half-period. Furthermore, in addition to the comparison between SF and DF discharges and the effect of gap length and dc voltage, the effect of secondary electrons is examined.  
  Address  
  Corporate Author Thesis  
  Publisher Institute of Physics Place of Publication Bristol Editor  
  Language Wos 000317275400016 Publication Date 2013-03-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252;1361-6595; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 9 Open Access  
  Notes Approved Most recent IF: 3.302; 2013 IF: 3.056  
  Call Number UA @ lucian @ c:irua:106877 Serial 1413  
Permanent link to this record
 

 
Author Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 8 Pages 085444-85448  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315482900007 Publication Date 2013-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 169 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107071 Serial 60  
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Author Saniz, R.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  Title Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors : a Green function approach Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 6 Pages 064510-64513  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The Green function approach to the Bardeen-Cooper-Schrieffer theory of superconductivity is used to study nanofilms. We go beyond previous models and include effects of confinement on the strength of the electron-phonon coupling as well as on the electronic spectrum and on the phonon modes. Within our approach, we find that in ultrathin films, confinement effects on the electronic screening become very important. Indeed, contrary to what has been advanced in recent years, the sudden increases of the density of states when new bands start to be occupied as the film thickness increases, tend to suppress the critical temperature rather than to enhance it. On the other hand, the increase of the number of phonon modes with increasing number of monolayers in the film leads to an increase in the critical temperature. As a consequence, the superconducting critical parameters in such nanofilms are determined by these two competing effects. Furthermore, in sufficiently thin films, the condensate consists of well-defined subcondensates associated with the occupied bands, each with a distinct coherence length. The subcondensates can interfere constructively or destructively giving rise to an interference pattern in the Cooper pair probability density.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315374100009 Publication Date 2013-02-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 6 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). R.S. thanks M. R. Norman, B. Soree, and L. Komendova for useful comments. ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107072 Serial 487  
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Author Stefaniak, E.A.; Darchuk, L.; Sapundjiev, D.; Kips, R.; Aregbe, Y.; Van Grieken, R. pdf  doi
openurl 
  Title New insight into UO2F2 particulate structure by micro-Raman spectroscopy Type A1 Journal article
  Year 2013 Publication Journal of molecular structure Abbreviated Journal  
  Volume 1040 Issue Pages 206-212  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Uranyl fluoride particles produced via hydrolysis of uranium hexafluoride have been deposited on different substrates: polished graphite disks, silver foil, stainless steel and gold-coated silicon wafer, and measured with micro-Raman spectroscopy (MRS). All three metallic substrates enhanced the Raman signal delivered by UO2F2 in comparison to graphite. The fundamental stretching of the UO band appeared at 867 cm−1 in case of the graphite substrate, while in case of the others it was shifted to lower frequencies (down to 839 cm−1). All applied metallic substrates showed the expected effect of Raman signal enhancement; however the gold layer appeared to be most effective. Application of new substrates provides more information on the molecular structure of uranyl fluoride precipitation, which is interesting for nuclear safeguards and nuclear environmental analysis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000318961000027 Publication Date 2013-02-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2860 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107123 Serial 8299  
Permanent link to this record
 

 
Author Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. pdf  doi
openurl 
  Title Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation Type A1 Journal article
  Year 2013 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 117 Issue 11 Pages 5993-5998  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000316773000056 Publication Date 2013-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 59 Open Access  
  Notes Approved Most recent IF: 4.536; 2013 IF: 4.835  
  Call Number UA @ lucian @ c:irua:107154 Serial 2636  
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Author Tavkhelidze, I.; Cassisa, C.; Gielis, J.; Ricci, P.E. pdf  doi
openurl 
  Title About “bulky” links, generated by generalized Möbius Listing's bodies GML3n Type A1 Journal article
  Year 2013 Publication Matematica e applicazioni : atti della Accademia nazionale dei Lincei Abbreviated Journal  
  Volume 24 Issue 1 Pages 11-38  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract In the present paper we consider the “bulky knots'' and ”bulky links'', which appear after cutting a Generalized Möbius Listing's GMLn3 body (whose radial cross section is a plane 3-symmetric figure with three vertices) along different Generalized Möbius Listing's surfaces GMLn2 situated in it. This article is aimed to investigate the number and geometric structure of the independent objects appearing after such a cutting process of GMLn3 bodies. In most cases we are able to count the indices of the resulting mathematical objects according to the known tabulation for Knots and Links of small complexity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000316567700002 Publication Date 2013-03-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1120-6357 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107174 Serial 7405  
Permanent link to this record
 

 
Author Caratelli, D.; Gielis, J.; Tavkhelidze, I.; Ricci, P.E. url  doi
openurl 
  Title Spherical harmonic solution of the Robin problem for the Helmholtz equation in a supershaped shell Type A1 Journal article
  Year 2013 Publication Applied mathematics Abbreviated Journal  
  Volume 4 Issue 1a Pages 263-270  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract The Robin problem for the Helmholtz equation in normal-polar shells is addressed by using a suitable spherical harmonic expansion technique. Attention is in particular focused on the wide class of domains whose boundaries are defined by a generalized version of the so-called superformula introduced by Gielis. A dedicated numerical procedure based on the computer algebra system Mathematica? is developed in order to validate the proposed methodology. In this way, highly accurate approximations of the solution, featuring properties similar to the classical ones, are obtained.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2013-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2152-7385 ISBN Additional Links (up) UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107177 Serial 8576  
Permanent link to this record
 

 
Author Fougerolle, Y.D.; Truchetet, F.; Demonceaux, C.; Gielis, J. pdf  doi
openurl 
  Title A robust evolutionary algorithm for the recovery of rational Gielis curves Type A1 Journal article
  Year 2013 Publication Pattern recognition Abbreviated Journal  
  Volume 46 Issue 8 Pages 2078-2091  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Gielis curves (GC) can represent a wide range of shapes and patterns ranging from star shapes to symmetric and asymmetric polygons, and even self intersecting curves. Such patterns appear in natural objects or phenomena, such as flowers, crystals, pollen structures, animals, or even wave propagation. Gielis curves and surfaces are an extension of Lamé curves and surfaces (superquadrics) which have benefited in the last two decades of extensive researches to retrieve their parameters from various data types, such as range images, 2D and 3D point clouds, etc. Unfortunately, the most efficient techniques for superquadrics recovery, based on deterministic methods, cannot directly be adapted to Gielis curves. Indeed, the different nature of their parameters forbids the use of a unified gradient descent approach, which requires initial pre-processings, such as the symmetry detection, and a reliable pose and scale estimation. Furthermore, even the most recent algorithms in the literature remain extremely sensitive to initialization and often fall into local minima in the presence of large missing data. We present a simple evolutionary algorithm which overcomes most of these issues and unifies all of the required operations into a single though efficient approach. The key ideas in this paper are the replacement of the potential fields used for the cost function (closed form) by the shortest Euclidean distance (SED, iterative approach), the construction of cost functions which minimize the shortest distance as well as the curve length using R-functions, and slight modifications of the evolutionary operators. We show that the proposed cost function based on SED and R-function offers the best compromise in terms of accuracy, robustness to noise, and missing data.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000317944800002 Publication Date 2013-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-3203 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107181 Serial 8485  
Permanent link to this record
 

 
Author da Pieve, F.; Di Matteo, S.; Rangel, T.; Giantomassi, M.; Lamoen, D.; Rignanese, G.-M.; Gonze, X. url  doi
openurl 
  Title Origin of magnetism and quasiparticles properties in Cr-doped TiO2 Type A1 Journal article
  Year 2013 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 110 Issue 13 Pages 136402-136405  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity states and the band gaps in satisfying agreement with experiments. Because of the different topological coordinations of Cr-Cr bonds in the ground states of rutile and anatase, superexchange interactions induce either ferromagnetic or antiferromagnetic couplings of Cr ions. In Cr-doped anatase, this interaction leads to a new mechanism which stabilizes a (nonrobust) ferromagnetic ground state, in keeping with experimental evidence, without the need to invoke F-center exchange. The interplay between structural defects and vacancies in contributing to the superexchange is also unveiled.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000316683500014 Publication Date 2013-03-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007;1079-7114; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 15 Open Access  
  Notes Goa; Iwt Approved Most recent IF: 8.462; 2013 IF: 7.728  
  Call Number UA @ lucian @ c:irua:107281 Serial 2524  
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Author Alejo, D.; Morales, M.C.; de la Torre, J.B.; Grau, R.; Bencs, L.; Van Grieken, R.; van Espen, P.; Sosa, D.; Nuñez, V. pdf  doi
openurl 
  Title Seasonal trends of atmospheric nitrogen dioxide and sulfur dioxide over North Santa Clara, Cuba Type A1 Journal article
  Year 2013 Publication Environmental monitoring and assessment Abbreviated Journal  
  Volume 185 Issue 7 Pages 6023-6033  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Atmospheric nitrogen dioxide (NO2) and sulfur dioxide (SO2) levels were monitored simultaneously by means of Radiello passive samplers at six sites of Santa Clara city, Cuba, in the cold and the warm seasons in 2010. The dissolved ionic forms of NO2 and SO2 as nitrate and sulfite plus sulfate, respectively, were determined by means of ion chromatography. Analysis of NO2 as nitrite was also performed by UVVis spectrophotometry. For NO2, significant t tests show good agreement between the results of IC and UVVis methods. The NO2 and SO2 concentrations peaked in the cold season, while their minimum levels were experienced in the warm season. The pollutant levels do not exceed the maximum allowable limit of the Cuban Standard 39:1999, i.e., 40 μg/m3 and 50 μg/m3 for NO2 and SO2, respectively. The lowest pollutant concentrations obtained in the warm season can be attributed to an increase in their removal via precipitation (scavenging) while to the decreased traffic density and industrial emission during the summer holidays (e.g., July and August).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000319753600053 Publication Date 2012-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1420-2026; 1573-2967 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107293 Serial 8501  
Permanent link to this record
 

 
Author Schryvers, D.; Cao, S.; Tirry, W.; Idrissi, H.; Van Aert, S. pdf  url
doi  openurl
  Title Advanced three-dimensional electron microscopy techniques in the quest for better structural and functional materials Type A1 Journal article
  Year 2013 Publication Science and technology of advanced materials Abbreviated Journal Sci Technol Adv Mat  
  Volume 14 Issue 1 Pages 014206-14213  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract After a short review of electron tomography techniques for materials science, this overview will cover some recent results on different shape memory and nanostructured metallic systems obtained by various three-dimensional (3D) electron imaging techniques. In binary NiTi, the 3D morphology and distribution of Ni4Ti3 precipitates are investigated by using FIB/SEM slice-and-view yielding 3D data stacks. Different quantification techniques will be presented including the principal ellipsoid for a given precipitate, shape classification following a Zingg scheme, particle distribution function, distance transform and water penetration. The latter is a novel approach to quantifying the expected matrix transformation in between the precipitates. The different samples investigated include a single crystal annealed with and without compression yielding layered and autocatalytic precipitation, respectively, and a polycrystal revealing different densities and sizes of the precipitates resulting in a multistage transformation process. Electron tomography was used to understand the interaction between focused ion beam-induced Frank loops and long dislocation structures in nanobeams of Al exhibiting special mechanical behaviour measured by on-chip deposition. Atomic resolution electron tomography is demonstrated on Ag nanoparticles in an Al matrix.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Sendai Editor  
  Language Wos 000316463800008 Publication Date 2013-03-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1468-6996;1878-5514; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.798 Times cited 6 Open Access  
  Notes Fwo; Iap; Esteem Approved Most recent IF: 3.798; 2013 IF: 2.613  
  Call Number UA @ lucian @ c:irua:107343 Serial 77  
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Author Van Aert, S.; Turner, S.; Delville, R.; Schryvers, D.; Van Tendeloo, G.; Ding, X.; Salje, E.K.H. pdf  doi
openurl 
  Title Functional twin boundaries Type A1 Journal article
  Year 2013 Publication Phase transitions Abbreviated Journal Phase Transit  
  Volume 86 Issue 11 Pages 1052-1059  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Functional interfaces are at the core of research in the emerging field of domain boundary engineering where polar, conducting, chiral, and other interfaces and twin boundaries have been discovered. Ferroelectricity was found in twin walls of paraelectric CaTiO3. We show that the effect of functional interfaces can be optimized if the number of twin boundaries is increased in densely twinned materials. Such materials can be produced by shear in the ferroelastic phase rather than by rapid quench from the paraelastic phase.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos 000327475900002 Publication Date 2013-01-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0141-1594;1029-0338; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.06 Times cited 5 Open Access  
  Notes Approved Most recent IF: 1.06; 2013 IF: 1.044  
  Call Number UA @ lucian @ c:irua:107344 Serial 1304  
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Author Zelaya, E.; Esquivel, M.R.; Schryvers, D. pdf  doi
openurl 
  Title Evolution of the phase stability of NiAl under low energy ball milling Type A1 Journal article
  Year 2013 Publication Advanced powder technology Abbreviated Journal Adv Powder Technol  
  Volume 24 Issue 6 Pages 1063-1069  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Low energy mechanical alloying of Ni35 at.%Al and Ni40 at.%Al material was performed and the resulting structures were investigated by XRD and TEM. The final intermetallics observed consist of two phases, NiAl(B2) and Ni3Al while 7R and 3R martensite was observed in post-annealed samples. Different integrated milling times were associated to the intermetallic consolidation and initial blend dissociation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Zeist Editor  
  Language Wos 000339175000024 Publication Date 2013-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0921-8831; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.659 Times cited 10 Open Access  
  Notes Fwo Approved Most recent IF: 2.659; 2013 IF: 1.642  
  Call Number UA @ lucian @ c:irua:107345 Serial 1102  
Permanent link to this record
 

 
Author Vorobyeva, N.; Rumyantseva, M.; Filatova, D.; Konstantinova, E.; Grishina, D.; Abakumov, A.; Turner, S.; Gaskov, A. pdf  doi
openurl 
  Title Nanocrystalline ZnO(Ga) : paramagnetic centers, surface acidity and gas sensor properties Type A1 Journal article
  Year 2013 Publication Sensors and actuators : B : chemical Abbreviated Journal Sensor Actuat B-Chem  
  Volume 182 Issue Pages 555-564  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Nanocrystalline ZnO and ZnO(Ga) samples with different gallium content were prepared by wet-chemical method. Introduction of gallium leads to the increase of amount of weak acid sites such as surface hydroxyl groups. Gas sensing properties toward 0.22 ppm H2S and NO2 were studied at 100450 °C by DC conductance measurements. The optimal temperature for gas sensing experiments was determined. Sensor signal toward H2S decreases with increase of Ga concentration. The dependence of ZnO(Ga) sensor signal to NO2 on the gallium content has non-monotonous character, which correlates with the change of conductivity of the samples in air and concentration of paramagnetic donor states.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000319488800075 Publication Date 2013-03-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-4005; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.401 Times cited 42 Open Access  
  Notes Hercules; FWO Approved Most recent IF: 5.401; 2013 IF: 3.840  
  Call Number UA @ lucian @ c:irua:107346 Serial 2250  
Permanent link to this record
 

 
Author Tsoufis, T.; Georgakilas, V.; Ke, X.; Van Tendeloo, G.; Rudolf, P.; Gournis, D. pdf  doi
openurl 
  Title Incorporation of pure fullerene into organoclays : towards C60-pillared clay structures Type A1 Journal article
  Year 2013 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J  
  Volume 19 Issue 24 Pages 7937-7943  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract In this work, we demonstrate the successful incorporation of pure fullerene from solution into two-dimensional layered aluminosilicate minerals. Pure fullerenes are insoluble in water and neutral in terms of charge, hence they cannot be introduced into the clay galleries by ion exchange or intercalation from water solution. To overcome this bottleneck, we organically modified the clay with quaternary amines by using well-established reactions in clay science in order to expand the interlayer space and render the galleries organophilic. During the reaction with the fullerene solution, the organic solvent could enter into the clay galleries, thus transferring along the fullerene molecules. Furthermore, we demonstrate that the surfactant molecules, can be selectively removed by either simple ion-exchange reaction (e.g., interaction with Al(NO3)3 solution to replace the surfactant molecules with Al3+ ions) or thermal treatment (heating at 350 °C) to obtain novel fullerene-pillared clay structures exhibiting enhanced surface area. The synthesized hybrid materials were characterized in detail by a combination of experimental techniques including powder X-ray diffraction, transmission electron microscopy, X-ray photoemission, and UV/Vis spectroscopy as well as thermal analysis and nitrogen adsorptiondesorption measurements. The reported fullerene-pillared clay structures constitute a new hybrid system with very promising potential for the use in areas such as gas storage and/or gas separation due to their high surface area.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000319825500035 Publication Date 2013-04-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0947-6539; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.317 Times cited 3 Open Access  
  Notes 262348 Esmi; 246791 Countatoms Approved Most recent IF: 5.317; 2013 IF: 5.696  
  Call Number UA @ lucian @ c:irua:107347 Serial 1599  
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Author Filippousi, M.; Papadimitriou, S.A.; Bikiaris, D.N.; Pavlidou, E.; Angelakeris, M.; Zamboulis, D.; Tian, H.; Van Tendeloo, G. pdf  doi
openurl 
  Title Novel coreshell magnetic nanoparticles for Taxol encapsulation in biodegradable and biocompatible block copolymers : preparation, characterization and release properties Type A1 Journal article
  Year 2013 Publication International journal of pharmaceutics Abbreviated Journal Int J Pharmaceut  
  Volume 448 Issue 1 Pages 221-230  
  Keywords A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT)  
  Abstract Theranostic polymeric nanocarriers loaded with anticancer drug Taxol and superparamagnetic iron oxide nanocrystals have been developed for possible magnetic resonance imaging (MRI) use and cancer therapy. Multifunctional nanocarriers with a coreshell structure have been prepared by coating superparamagnetic Fe3O4 nanoparticles with block copolymer of poly(ethylene glycol)-b-poly(propylene succinate) with variable molecular weights of the hydrophobic block poly(prolylene succinate). The multifunctional polymer nano-vehicles were prepared using a nanoprecipitation method. Scanning transmission electron microscopy revealed the encapsulation of magnetic nanoparticles inside the polymeric matrix. Energy dispersive X-ray spectroscopy and electron energy loss spectroscopy mapping allowed us to determine the presence of the different material ingredients in a quantitative way. The diameter of the nanoparticles is below 250 nm yielding satisfactory encapsulation efficiency. The nanoparticles exhibit a biphasic drug release pattern in vitro over 15 days depending on the molecular weight of the hydrophobic part of the polymer matrix. These new systems where anti-cancer therapeutics like Taxol and iron oxide nanoparticles (IOs) are co-encapsulated into new facile polymeric nanoparticles, could be addressed as potential multifunctional vehicles for simultaneous drug delivery and targeting imaging as well as real time monitoring of therapeutic effects.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000319052000026 Publication Date 2013-03-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0378-5173; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.649 Times cited 29 Open Access  
  Notes Countatoms Approved Most recent IF: 3.649; 2013 IF: 3.785  
  Call Number UA @ lucian @ c:irua:107348 Serial 2374  
Permanent link to this record
 

 
Author Ding, J.F.; Lebedev, O.I.; Turner, S.; Tian, Y.F.; Hu, W.J.; Seo, J.W.; Panagopoulos, C.; Prellier, W.; Van Tendeloo, G.; Wu, T. doi  openurl
  Title Interfacial spin glass state and exchange bias in manganite bilayers with competing magnetic orders Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 5 Pages 054428-7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The magnetic properties of manganite bilayers composed of G-type antiferromagnetic (AFM) SrMnO3 and double-exchange ferromagnetic (FM) La0.7Sr0.3MnO3 are studied. A spin-glass state is observed as a result of competing magnetic orders and spin frustration at the La0.7Sr0.3MnO3/SrMnO3 interface. The dependence of the irreversible temperature on the cooling magnetic field follows the Almeida-Thouless line. Although an ideal G-type AFM SrMnO3 is featured with a compensated spin configuration, the bilayers exhibit exchange bias below the spin glass freezing temperature, which is much lower than the Néel temperature of SMO, indicating that the exchange bias is strongly correlated with the spin glass state. The results indicate that the spin frustration that originates from the competition between the AFM super-exchange and the FM double-exchange interactions can induce a strong magnetic anisotropy at the La0.7Sr0.3MnO3/SrMnO3 interface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315271200002 Publication Date 2013-02-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 98 Open Access  
  Notes FWO; COUNTATOMS; Hercules Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107349 Serial 1696  
Permanent link to this record
 

 
Author Reniers, G.L.L.; Sörensen, K.; Vrancken, K. isbn  openurl
  Title Editorial introduction Type H1 Book chapter
  Year 2013 Publication Abbreviated Journal  
  Volume Issue Pages 1-6 T2 - Management principles of sustainable indu  
  Keywords H1 Book chapter; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN 9783527649488 Additional Links (up) UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107601 Serial 7833  
Permanent link to this record
 

 
Author Reniers, G.L.L.; Sörensen, K.; Vrancken, K. isbn  openurl
  Title Conclusions and recommendations Type H1 Book chapter
  Year 2013 Publication Abbreviated Journal  
  Volume Issue Pages 265-268 T2 - Management principles of sustainable  
  Keywords H1 Book chapter; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN 9783527649488 Additional Links (up) UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:107610 Serial 7723  
Permanent link to this record
 

 
Author Neek-Amal, M.; Beheshtian, J.; Shayeganfar, F.; Singh, S.K.; Los, J.H.; Peeters, F.M. url  doi
openurl 
  Title Spiral graphone and one-sided fluorographene nanoribbons Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 7 Pages 075448-8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The instability of a free-standing one-sided hydrogenated/fluorinated graphene nanoribbon, i.e., graphone/fluorographene, is studied using ab initio, semiempirical, and large-scale molecular dynamics simulations. Free-standing semi-infinite armchairlike hydrogenated/fluorinated graphene (AC-GH/AC-GF) and boatlike hydrogenated/fluorinated graphene (B-GH/B-GF) (nanoribbons which are periodic along the zigzag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GH and B-GF are energetically more favorable than spiral AC-GH and AC-GF which is opposite to the double-sided flat hydrogenated/fluorinated graphene, i.e., graphane/fluorographene. We found that the packed, spiral structures exhibit an unexpected localized highest occupied molecular orbital and lowest occupied molecular orbital at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least T = 1000 K within our simulation time of 1 ns. DOI: 10.1103/PhysRevB.87.075448  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315481800005 Publication Date 2013-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 14 Open Access  
  Notes ; We thank A. Sadeghi, M. R. Ejtehadi, and J. Amini for their useful comments. This work is supported by the ESF EuroGRAPHENE project CONGRAN and the Flemish Science Foundation (FWO-Vl). M.N.-A. is supported by a EU-Marie Curie IIF fellowship program Grant No. 299855. ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107654 Serial 3106  
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Author Zhang, S.H.; Xu, W.; Badalyan, S.M.; Peeters, F.M. url  doi
openurl 
  Title Piezoelectric surface acoustical phonon limited mobility of electrons in graphene on a GaAs substrate Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 7 Pages 075443-75445  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We study the mobility of Dirac fermions in monolayer graphene on a GaAs substrate, limited by the combined action of the extrinsic potential of piezoelectric surface acoustical phonons of GaAs (PA) and of the intrinsic deformation potential of acoustical phonons in graphene (DA). In the high-temperature (T) regime, the momentum relaxation rate exhibits the same linear dependence on T but different dependencies on the carrier density n, corresponding to the mobility mu proportional to 1 root n and 1/n, respectively for the PA and DA scattering mechanisms. In the low-T Bloch-Gruneisen regime, the mobility shows the same square-root density dependence mu proportional to root n, but different temperature dependencies mu proportional to T-3 and T-4, respectively for PA and DA phonon scattering. DOI: 10.1103/PhysRevB.87.075443  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315375200008 Publication Date 2013-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 25 Open Access  
  Notes ; This work was supported by the ESF-Eurocores program EuroGRAPHENE (CONGRAN project) and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107655 Serial 2622  
Permanent link to this record
 

 
Author Arsoski, V.V.; Tadić, M.Z.; Peeters, F.M. url  doi
openurl 
  Title Strain and band-mixing effects on the excitonic Aharonov-Bohm effect in In(Ga)As/GaAs ringlike quantum dots Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 8 Pages 085314-14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Neutral excitons in strained axially symmetric In(Ga)As/GaAs quantum dots with a ringlike shape are investigated. Similar to experimental self-assembled quantum rings, the analyzed quantum dots have volcano-like shapes. The continuum mechanical model is employed to determine the strain distribution, and the single-band envelope function approach is adopted to compute the electron states. The hole states are determined by the axially symmetric multiband Luttinger-Kohn Hamiltonian, and the exciton states are obtained from an exact diagonalization. We found that the presence of the inner layer covering the ring opening enhances the excitonic Aharonov-Bohm (AB) oscillations. The reason is that the hole becomes mainly localized in the inner part of the quantum dot due to strain, whereas the electron resides mainly inside the ring-shaped rim. Interestingly, larger AB oscillations are found in the analyzed quantum dot than in a fully opened quantum ring of the same width. Comparison with the unstrained ringlike quantum dot shows that the amplitude of the excitonic Aharonov-Bohm oscillations are almost doubled in the presence of strain. The computed oscillations of the exciton energy levels are comparable in magnitude to the oscillations measured in recent experiments. DOI: 10.1103/PhysRevB.87.085314  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315278000003 Publication Date 2013-02-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 18 Open Access  
  Notes ; This work was supported by the EU NoE: SANDiE, the Ministry of Education, Science, and Technological Development of Serbia, and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107656 Serial 3165  
Permanent link to this record
 

 
Author Grujić, M.; Tadić, M.; Peeters, F.M. url  doi
openurl 
  Title Antiferromagnetism in hexagonal graphene structures : rings versus dots Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 8 Pages 085434-85436  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Themean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that both types of structures can have a larger antiferromagnetic interaction as compared with hexagonal dots. This difference could be partially ascribed to the larger number of zigzag edges per unit area in rings than in dots. Furthermore, edge states localized on the inner ring edge are found to hybridize differently than the edge states of dots, which results in important differences in the magnetism of graphene rings and dots. The largest staggered magnetization is found when the outer edge has a zigzag shape. However, narrow rings with armchair outer edge are found to have larger staggered magnetization than zigzag hexagons. The edge defects are shown to have the least effect on magnetization when the outer ring edge is armchair shaped. DOI: 10.1103/PhysRevB.87.085434  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315146600005 Publication Date 2013-02-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 29 Open Access  
  Notes ; This work was supported by the EuroGRAPHENE programme of the ESF (project CONGRAN), the Serbian Ministry of Education, Science, and Technological Development, and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:107661 Serial 137  
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