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“Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies”. Huygh S, Neyts EC, The journal of physical chemistry: C : nanomaterials and interfaces 119, 4908 (2015). http://doi.org/10.1021/jp5127249
Abstract: The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 13
DOI: 10.1021/jp5127249
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“Aerosol synthesis and characterization of ultrafine fullerene particles”. van Cleempoel A, Joutsensaari J, Kauppinen E, Gijbels R, Claeys M, Fullerene science and technology 6, 599 (1998). http://doi.org/10.1080/10641229809350223
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1080/10641229809350223
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“The afterglow mystery of pulsed glow discharges and the role of dissociative electron-ion recombination”. Bogaerts A, Journal of analytical atomic spectrometry 22, 502 (2007). http://doi.org/10.1039/b618035c
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 56
DOI: 10.1039/b618035c
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“An electric field tunable energy band gap at silicene/(0001) ZnS interfaces”. Houssa M, van den Broek B, Scalise E, Pourtois G, Afanas'ev VV, Stesmans A, Physical chemistry, chemical physics 15, 3702 (2013). http://doi.org/10.1039/c3cp50391g
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.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 74
DOI: 10.1039/c3cp50391g
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“L'analyse des eaux géothermales par spectrométrie de masse à, étincelles”. Vandelannoote R, Blommaert W, van Grieken R, Gijbels R, Spectra 2000: la revue de l'instrumentation 53, 66 (1979)
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Analysis of C60 and C70 oxides by HPLC and low- and high-energy collision-induced dissocation tandem mass spectrometry”. van Cleempoel A, Gijbels R, van den Heuvel H, Claeys M, Proceedings Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 191th Meeting of the Electrochemical Society, Montreal, Canada, 4-9 May 1997 4, 783 (1997)
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 1
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“Analysis of geothermal waters by spark source mass spectrometry”. Vandelannoote R, Blommaert W, Gijbels R, van Grieken R, Fresenius' Zeitschrift für analytische Chemie 309, 291 (1981). http://doi.org/10.1007/BF00488604
Abstract: Although the analysis of thermal water by spark-source mass spectrometry (SSMS) is rather timeconsuming, it allows the detection of about 20 elements of geochemical interest down to the ppb-level. A physical preconcentration is proposed in order to collect elements having quite different chemical properties, e.g. alkalis, transition elements, and elements occurring in anionic form. The relative sensitivity factors appear to be rather independent of the salt content of the graphite electrodes. Contrary to neutron activation analysis, SSMS has a quite uniform elemental sensitivity, and allows to determine elements for which neutron activation is not suitable, e.g. Sn and Pb. The precision of SSMS is however by a factor of about 2 worse than that obtained for neutron activation.
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Times cited: 8
DOI: 10.1007/BF00488604
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“Analysis of platinum powder by glow discharge mass spectrometry”. van Straaten M, Swenters K, Gijbels R, Verlinden J, Adriaenssens E, Journal of analytical atomic spectrometry 9, 1389 (1994). http://doi.org/10.1039/ja9940901389
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.466
Times cited: 17
DOI: 10.1039/ja9940901389
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“Analysis of silver halide microcrystals using different modes of a scanning transmission electron microscope and digital image processing”. Geuens I, Gijbels R, Jacob WA, Verbeeck A, de Keyzer R, The journal of imaging science and technology 36, 534 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 0.349
Times cited: 10
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“Analytical and self-consistent quantum mechanical model for a surrounding gate MOS nanowire operated in JFET mode”. Sorée B, Magnus W, Pourtois G, Journal of computational electronics 7, 380 (2008). http://doi.org/10.1007/s10825-008-0217-3
Abstract: We derive an analytical model for the electrostatics and the drive current in a silicon nanowire operating in JFET mode. We show that there exists a range of nanowire radii and doping densities for which the nanowire JFET satisfies reasonable device characteristics. For thin nanowires we have developed a self-consistent quantum mechanical model to obtain the electronic structure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.526
Times cited: 70
DOI: 10.1007/s10825-008-0217-3
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“Analytical electron microscopy of silver halide photographic systems”. Oleshko VP, Gijbels RH, Jacob WA, Micron 31, 55 (2000). http://doi.org/10.1016/S0968-4328(99)00055-4
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.98
Times cited: 8
DOI: 10.1016/S0968-4328(99)00055-4
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“The anharmonic force field of thioformaldehyde, H2CS”. Martin JML, François JP, Gijbels R, Journal of molecular spectroscopy 168, 363 (1994)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.482
Times cited: 18
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Gijbels R, van Grieken R (1977) Application of analytical methods for trace elements in geothermal waters : part 1 : Amélie-les-Bains (Eastern Pyrenees). S.l
Keywords: MA3 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Gijbels R, van Grieken R, Blommaert W, Van 't dack L, van Espen P, Nullens H, Saelens R (1983) Application of analytical methods for trace elements in geothermal waters : part 2 : Plombières, Bains-les-Bains, Bourbonne (Vosges). S.l
Keywords: MA3 Book as author; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
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“Application of neural networks in image analysis: the classification of geometrical shapes”. Geuens I, Nys B, Gijbels R, Jacob W, CC-AI: the journal for the integrated study of artificial intelligence, cognitive science and applied epistemology 10, 61 (1993)
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Argon and copper optical emission spectra in a Grimm glow discharge source: mathematical simulations and comparison with experiment”. Bogaerts A, Gijbels R, Journal of analytical atomic spectrometry 13, 721 (1998). http://doi.org/10.1039/a802894j
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 25
DOI: 10.1039/a802894j
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“Asymmetric dyes align inside carbon nanotubes to yield a large nonlinear optical response”. Cambré, S, Campo J, Beirnaert C, Verlackt C, Cool P, Wenseleers W, Nature nanotechnology 10, 248 (2015). http://doi.org/10.1038/nnano.2015.1
Abstract: Asymmetric dye molecules have unusual optical and electronic properties1, 2, 3. For instance, they show a strong second-order nonlinear optical (NLO) response that has attracted great interest for potential applications in electro-optic modulators for optical telecommunications and in wavelength conversion of lasers2, 3. However, the strong Coulombic interaction between the large dipole moments of these molecules favours a pairwise antiparallel alignment that cancels out the NLO response when incorporated into bulk materials. Here, we show that by including an elongated dipolar dye (p,p′-dimethylaminonitrostilbene, DANS, a prototypical asymmetric dye with a strong NLO response4) inside single-walled carbon nanotubes (SWCNTs)5, 6, an ideal head-to-tail alignment in which all electric dipoles point in the same sense is naturally created. We have applied this concept to synthesize solution-processible DANS-filled SWCNTs that show an extremely large total dipole moment and static hyperpolarizability (β0 = 9,800 × 10−30 e.s.u.), resulting from the coherent alignment of arrays of ∼70 DANS molecules.
Keywords: A1 Journal article; Engineering sciences. Technology; Nanostructured and organic optical and electronic materials (NANOrOPT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 38.986
Times cited: 46
DOI: 10.1038/nnano.2015.1
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“Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study”. Phung QM, Vancoillie S, Pourtois G, Swerts J, Pierloot K, Delabie A, The journal of physical chemistry: C : nanomaterials and interfaces 117, 19442 (2013). http://doi.org/10.1021/jp405489w
Abstract: Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 6
DOI: 10.1021/jp405489w
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“Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study”. Quan Manh P, Pourtois G, Swerts J, Pierloot K, Delabie A, The journal of physical chemistry: C : nanomaterials and interfaces 119, 6592 (2015). http://doi.org/10.1021/jp5125958
Abstract: Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 10
DOI: 10.1021/jp5125958
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Yusupov M (2014) Atomic scale simulations for a better insight in plasma medicine. Antwerpen
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls”. Yusupov M, Neyts EC, Khalilov U, Snoeckx R, van Duin ACT, Bogaerts A, New journal of physics 14, 093043 (2012). http://doi.org/10.1088/1367-2630/14/9/093043
Abstract: In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.786
Times cited: 47
DOI: 10.1088/1367-2630/14/9/093043
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“Atomic spectroscopy”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 85, 670 (2013). http://doi.org/10.1021/ac3031459
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 29
DOI: 10.1021/ac3031459
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“Atomic spectroscopy”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 80, 4317 (2008). http://doi.org/10.1021/ac8006297
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 53
DOI: 10.1021/ac8006297
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“Atomic spectroscopy”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 78, 3917 (2006). http://doi.org/10.1021/ac060597m
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 112
DOI: 10.1021/ac060597m
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“Atomic spectroscopy”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 76, 3313 (2004). http://doi.org/10.1021/ac040052x
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 32
DOI: 10.1021/ac040052x
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“Atomic spectroscopy”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 74, 2691 (2002). http://doi.org/10.1021/ac020190r
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 18
DOI: 10.1021/ac020190r
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“Atomic spectroscopy: a review”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 82, 4653 (2010). http://doi.org/10.1021/ac1010469
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 65
DOI: 10.1021/ac1010469
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“Atomistic modelling of CVD synthesis of carbon nanotubes and graphene”. Elliott JA, Shibuta Y, Amara H, Bichara C, Neyts EC, Nanoscale 5, 6662 (2013). http://doi.org/10.1039/c3nr01925j
Abstract: We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.367
Times cited: 52
DOI: 10.1039/c3nr01925j
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“Automated particle analysis of populations of silver halide microcrystals by electron probe microanalysis under cryogenic conditions”. Gregory CL, Nullens HA, Gijbels RH, van Espen PJ, Geuens I, de Keyzer R, Analytical chemistry 70, 2551 (1998). http://doi.org/10.1021/ac9710644
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3)
Impact Factor: 6.32
Times cited: 12
DOI: 10.1021/ac9710644
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“Axial non-uniformity of longitudinal hollow cathode discharges for laser applications: numerical modeling and comparison with experiments”. Bogaerts A, Grozeva M, Applied physics: B: photo-physics and laser chemistry 75, 731 (2002). http://doi.org/10.1007/s00340-002-1039-9
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.696
Times cited: 8
DOI: 10.1007/s00340-002-1039-9
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