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Author (down) Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title The rotational partition function of the symmetric top and the effect of K doubling thereon Type A1 Journal article
  Year 1991 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 187 Issue Pages 375-386  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1991GX46000006 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 6 Open Access  
  Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 #  
  Call Number UA @ lucian @ c:irua:713 Serial 2931  
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Author (down) Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. doi  openurl
  Title Structures and thermochemistry of B3N3 and B4N4 Type A1 Journal article
  Year 1995 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 232 Issue Pages 289-294  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1995QC33700018 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 35 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:12278 Serial 3320  
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Author (down) Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. pdf  url
doi  openurl
  Title The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice Type A1 Journal article
  Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 19 Issue 21 Pages 13503-13514  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000402488300013 Publication Date 2017-04-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 2 Open Access  
  Notes ; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:143514 Serial 5582  
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Author (down) Lorenz, H.; Zhao, Q.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Klötzer, B.; Rameshan, C.; Penner, S. pdf  doi
openurl 
  Title Preparation and structural characterization of SnO2 and GeO2 methanol steam reforming thin film model catalysts by (HR)TEM Type A1 Journal article
  Year 2010 Publication Materials chemistry and physics Abbreviated Journal Mater Chem Phys  
  Volume 122 Issue 2/3 Pages 623-629  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Structure, morphology and composition of different tin oxide and germanium oxide thin film catalysts for the methanol steam reforming (MSR) reaction have been studied by a combination of (high-resolution) transmission electron microscopy, selected area electron diffraction, dark-field imaging and electron energy-loss spectroscopy. Deposition of the thin films on NaCl(0 0 1) cleavage faces has been carried out by thermal evaporation of the respective SnO2 and GeO2 powders in varying oxygen partial pressures and at different substrate temperatures. Preparation of tin oxide films in high oxygen pressures (10−1 Pa) exclusively resulted in SnO phases, at and above 473 K substrate temperature epitaxial growth of SnO on NaCl(0 0 1) leads to well-ordered films. For lower oxygen partial pressures (10−3 to 10−2 Pa), mixtures of SnO and β-Sn are obtained. Well-ordered SnO2 films, as verified by electron diffraction patterns and energy-loss spectra, are only obtained after post-oxidation of SnO films at temperatures T ≥ 673 K in 105 Pa O2. Preparation of GeOx films inevitably results in amorphous films with a composition close to GeO2, which cannot be crystallized by annealing treatments in oxygen or hydrogen at temperatures comparable to SnO/SnO2. Similarities and differences to neighbouring oxides relevant for selective MSR in the third group of the periodic system (In2O3 and Ga2O3) are also discussed with the aim of cross-correlation in formation of nanomaterials, and ultimately, also catalytic properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000278637900054 Publication Date 2010-04-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0254-0584; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.084 Times cited 15 Open Access  
  Notes Esteem 026019 Approved Most recent IF: 2.084; 2010 IF: 2.356  
  Call Number UA @ lucian @ c:irua:83099 Serial 2699  
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Author (down) Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. doi  openurl
  Title Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 Type A1 Journal article
  Year 2004 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 398 Issue 1-3 Pages 276-282  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000224720300050 Publication Date 2004-10-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 45 Open Access  
  Notes Approved Most recent IF: 1.815; 2004 IF: 2.438  
  Call Number UA @ lucian @ c:irua:103720 Serial 507  
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Author (down) Leys, F.E.; March, N.H.; Lamoen, D. doi  openurl
  Title Thermodynamic consistency and integral equations for the liquid structure Type A1 Journal article
  Year 2002 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 117 Issue Pages 10726  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000179495000031 Publication Date 2002-12-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record;  
  Impact Factor 2.965 Times cited Open Access  
  Notes Approved Most recent IF: 2.965; 2002 IF: 2.998  
  Call Number UA @ lucian @ c:irua:41406 Serial 3634  
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Author (down) Lamoen, D.; Persson, B.N.J. doi  openurl
  Title Adsorption of potassium and oxygen on graphite: a theoretical study Type A1 Journal article
  Year 1998 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 108 Issue Pages 3332-3341  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000074379600032 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 91 Open Access  
  Notes Approved Most recent IF: 2.965; 1998 IF: 3.147  
  Call Number UA @ lucian @ c:irua:19420 Serial 64  
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Author (down) Lamoen, D.; Parrinello, M. openurl 
  Title Geometry and electronic structure of porphyrines and porphyrazines Type A1 Journal article
  Year 1996 Publication Chemical Physics Letters Abbreviated Journal Chem Phys Lett  
  Volume 248 Issue Pages 309  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996TR41900002 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 46 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 #  
  Call Number UA @ lucian @ c:irua:15821 Serial 1329  
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Author (down) Lamoen, D.; Michel, K.H. doi  openurl
  Title Crystal field, orientational order, and lattice contraction in solid C60 Type A1 Journal article
  Year 1994 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 101 Issue Pages 1435-1443  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1994NW97900058 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.952 Times cited 39 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #  
  Call Number UA @ lucian @ c:irua:9361 Serial 554  
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Author (down) Kang, J.; Sahin, H.; Peeters, F.M. pdf  url
doi  openurl
  Title Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 Type A1 Journal article
  Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 17 Issue 17 Pages 27742-27749  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000363193800055 Publication Date 2015-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 83 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 Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; Approved Most recent IF: 4.123; 2015 IF: 4.493  
  Call Number UA @ lucian @ c:irua:129478 Serial 4204  
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Author (down) Kandemir, A.; Peeters, F.M.; Sahin, H. pdf  doi
openurl 
  Title Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum Type A1 Journal article
  Year 2018 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 149 Issue 8 Pages 084707  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000444035800044 Publication Date 2018-08-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 11 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; Approved Most recent IF: 2.965  
  Call Number UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 Serial 5115  
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Author (down) Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. url  doi
openurl 
  Title Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 7 Pages 4205-4216  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000621595300016 Publication Date 2021-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:176672 Serial 6742  
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Author (down) Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. openurl 
  Title The study of carbon nanotubes produced by catalytic method Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 223 Issue Pages 329-335  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994NT08000011 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 405 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:10002 Serial 3326  
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Author (down) Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. pdf  doi
openurl 
  Title The study of carbon nanotubules produced by catalytic method Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 223 Issue 4 Pages 329-335  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994NT08000011 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 405 Open Access  
  Notes Approved PHYSICS, APPLIED 47/145 Q2 #  
  Call Number UA @ lucian @ c:irua:99869 Serial 3595  
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Author (down) Huang, W.; Zhang, X.-B.; Tu, J.; Kong, F.; Ning, Y.; Xu, J.; Van Tendeloo, G. pdf  doi
openurl 
  Title Synthesis and characterization of graphite nanofibers deposited on nickel foams Type A1 Journal article
  Year 2002 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 4 Issue 21 Pages 5325-5329  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Nickel foams were used as catalysts to dissociate acetylene and deposit carbon atoms. Graphite nanofibers with distinct structures were developed at 550degreesC with nickel foams pretreated with hydrogen. HREM observations showed that the graphite layers of the nanofibers were aligned at a certain angle to the fiber axis. It is suggested that hydrogen treatment and metal catalysts have a tremendous impact on the yields and microstructures of the graphite nanofibers. The growth mechanism of these fish-bone graphite nanofibers is also discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000178635300016 Publication Date 2002-10-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 20 Open Access  
  Notes Approved Most recent IF: 4.123; 2002 IF: 1.838  
  Call Number UA @ lucian @ c:irua:94938 Serial 3411  
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Author (down) Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. pdf  doi
openurl 
  Title An electric field tunable energy band gap at silicene/(0001) ZnS interfaces Type A1 Journal article
  Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 15 Issue 11 Pages 3702-3705  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000315165100002 Publication Date 2013-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 74 Open Access  
  Notes Approved Most recent IF: 4.123; 2013 IF: 4.198  
  Call Number UA @ lucian @ c:irua:107702 Serial 94  
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Author (down) Hermans, I.; Breynaert, E.; Poelman, H.; de Gryse, R.; Liang, D.; Van Tendeloo, G.; Maes, A.; Peeters, J.; Jacobs, P. doi  openurl
  Title Silica-supported chromium oxide: colloids as building blocks Type A1 Journal article
  Year 2007 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 9 Issue 39 Pages 5382-5386  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000249925500022 Publication Date 2007-10-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 8 Open Access  
  Notes Approved Most recent IF: 4.123; 2007 IF: 3.343  
  Call Number UA @ lucian @ c:irua:66752 Serial 3000  
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Author (down) Heirman, P.; Van Boxem, W.; Bogaerts, A. pdf  doi
openurl 
  Title Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 24 Pages 12881-12894  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000472214000012 Publication Date 2019-05-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 7 Open Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:161314 Serial 6320  
Permanent link to this record
 

 
Author (down) Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. url  doi
openurl 
  Title Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk Type A1 Journal article
  Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 154 Issue 11 Pages 114503  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000629831900001 Publication Date 2021-03-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 13 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.965  
  Call Number UA @ admin @ c:irua:177579 Serial 6967  
Permanent link to this record
 

 
Author (down) Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A. pdf  url
doi  openurl
  Title Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet Type A1 Journal article
  Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 20 Issue 4 Pages 2797-2808  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000423505500066 Publication Date 2018-01-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 23 Open Access OpenAccess  
  Notes We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840). Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:148365 Serial 4808  
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Author (down) Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 8 Pages 4117-4121  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000461722500001 Publication Date 2019-01-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 4 Open Access Not_Open_Access: Available from 31.01.2020  
  Notes H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:157688 Serial 5167  
Permanent link to this record
 

 
Author (down) Georgieva, V.; Todorov, I.T.; Bogaerts, A. doi  openurl
  Title Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential Type A1 Journal article
  Year 2010 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 485 Issue 4/6 Pages 315-319  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000273782600010 Publication Date 2010-01-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 16 Open Access  
  Notes Approved Most recent IF: 1.815; 2010 IF: 2.282  
  Call Number UA @ lucian @ c:irua:80023 Serial 2170  
Permanent link to this record
 

 
Author (down) Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B. pdf  url
doi  openurl
  Title The role of hydrogen during Pt-Ga nanocatalyst formation Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 18 Issue 18 Pages 3234-3243  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles.  
  Address Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000369506000106 Publication Date 2016-01-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 10 Open Access  
  Notes This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images. Approved Most recent IF: 4.123  
  Call Number c:irua:132315 Serial 4000  
Permanent link to this record
 

 
Author (down) Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. url  doi
openurl 
  Title Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 28 Pages 15319-15328  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000672406800001 Publication Date 2021-06-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:179809 Serial 7027  
Permanent link to this record
 

 
Author (down) Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. doi  openurl
  Title Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential Type A1 Journal article
  Year 2015 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 142 Issue 142 Pages 024902  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000348129700053 Publication Date 2015-01-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 7 Open Access  
  Notes ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; Approved Most recent IF: 2.965; 2015 IF: 2.952  
  Call Number c:irua:123832 Serial 3267  
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Author (down) Du, G.H.; Van Tendeloo, G. pdf  doi
openurl 
  Title Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts Type A1 Journal article
  Year 2004 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 393 Issue 1/3 Pages 64-69  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000222887700012 Publication Date 2004-06-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 145 Open Access  
  Notes Iuap P5/01 Approved Most recent IF: 1.815; 2004 IF: 2.438  
  Call Number UA @ lucian @ c:irua:54777 Serial 3525  
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Author (down) Demirkol, Ö.; Sevik, C.; Demiroğlu, I. url  doi
openurl 
  Title First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue 12 Pages 7430-7441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766791000001 Publication Date 2022-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:187184 Serial 7164  
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Author (down) De Dobbelaere, C.; Lourdes Calzada, M.; Bretos, I.; Jimenez, R.; Ricote, J.; Hadermann, J.; Hardy, A.; Van Bael, M.K. doi  openurl
  Title Gaining new insight into low-temperature aqueous photochemical solution deposited ferroelectric PbTiO3 films Type A1 Journal article
  Year 2016 Publication Materials chemistry and physics Abbreviated Journal Mater Chem Phys  
  Volume 174 Issue Pages 28-40  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The nature of the low-temperature photochemical assisted formation process of ferroelectric lead titanate (PbTiO3) films is studied in the present work. Films are obtained by the deposition of an aqueous solution containing citric acid based (citrato) metal ion complexes with intrinsic UV activity. This UV activity is crucial for the aqueous photochemical solution deposition (aqueous PCSD) route being used. UV irradiation enhances the early decomposition of organics and results in improved electrical properties for the crystalline oxide film, even if the film is crystallized at low temperature. GATR-FTIR shows that UV irradiation promotes the decomposition of organic precursor components, resulting in homogeneous films if applied in the right temperature window during film processing. The organic content, morphology and crystallinity of the irradiated films, achieved at different processing atmospheres and temperatures, is studied and eventually correlated to the functional behavior of the obtained films. This is an important issue, as crystalline films obtained at low temperatures often lack ferroelectric responses. In this work, the film prepared in pure oxygen at the very low temperature of 400 degrees C and after an optimized UV treatment presents a significant remanent polarization value of P-r = 8.8 mu C cm(-2). This value is attributed to the better crystallinity, the larger grain size and the reduced porosity obtained thanks to the early film crystallization effectively achieved through the UV treatment in oxygen. (C) 2016 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000373865700005 Publication Date 2016-03-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0254-0584 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.084 Times cited 4 Open Access  
  Notes Approved Most recent IF: 2.084  
  Call Number UA @ lucian @ c:irua:144729 Serial 4659  
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Author (down) de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. pdf  doi
openurl 
  Title Ionized water confined in graphene nanochannels Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 18 Pages 9285-9295  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000472922500028 Publication Date 2019-03-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 10 Open Access  
  Notes ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:161377 Serial 5419  
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Author (down) Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. pdf  doi
openurl 
  Title A systematic study of various 2D materials in the light of defect formation and oxidation Type A1 Journal article
  Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 21 Issue 3 Pages 1089-1099  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000456147000009 Publication Date 2018-12-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 1 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.123  
  Call Number UA @ admin @ c:irua:156715 Serial 5267  
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