“First-principles material modeling of solid-state electrolytes with the spinel structure”. Mees MJ, Pourtois G, Rosciano F, Put B, Vereecken PM, Stesmans A, Physical chemistry, chemical physics (2014). http://doi.org/10.1039/C3CP54610A
Abstract: Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 8
DOI: 10.1039/C3CP54610A
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“Production of short carbon nanotubes with open tips by ball milling”. Pierard N, Fonseca A, Konya Z, Willems I, Van Tendeloo G, Nagy JB, Chemical physics letters 335, 1 (2001). http://doi.org/10.1016/S0009-2614(01)00004-5
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 203
DOI: 10.1016/S0009-2614(01)00004-5
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“Characterization of single-wall carbon nanotubes produced by CCVD method”. Colomer J-F, Benoit J-M, Stephan C, Lefrant S, Van Tendeloo G, Nagy JB, Chemical physics letters 345, 11 (2001). http://doi.org/10.1016/S0009-2614(01)00841-7
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 45
DOI: 10.1016/S0009-2614(01)00841-7
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“Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study”. Scipioni R, Matsubara M, Ruiz E, Massobrio C, Boero M, Chemical physics letters 510, 14 (2011). http://doi.org/10.1016/j.cplett.2011.05.019
Abstract: We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 14
DOI: 10.1016/j.cplett.2011.05.019
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“Platinum and palladium on carbon nanotubes : experimental and theoretical studies”. Adjizian JJ, De Marco P, Suarez-Martinez I, El Mel AA, Snyders R, Gengler RYN, Rudolf P, Ke X, Van Tendeloo G, Bittencourt C, Ewels CP;, Chemical physics letters 571, 44 (2013). http://doi.org/10.1016/j.cplett.2013.03.079
Abstract: Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 23
DOI: 10.1016/j.cplett.2013.03.079
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“The structure, energetics, and harmonic vibrations of B3N”. Slanina Z, Martin JML, François JP, Gijbels R, Chemical physics letters 201, 54 (1993). http://doi.org/10.1016/0009-2614(93)85033-K
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 20
DOI: 10.1016/0009-2614(93)85033-K
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“Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts”. Du GH, Van Tendeloo G, Chemical physics letters 393, 64 (2004). http://doi.org/10.1016/j.cplett.2004.06.017
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 145
DOI: 10.1016/j.cplett.2004.06.017
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“Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons”. Willems I, Konya Z, Colomer JF, Van Tendeloo G, Nagaraju N, Fonseca A, Nagy JB, Chemical physics letters 317, 71 (2000). http://doi.org/10.1016/S0009-2614(99)01300-7
Abstract: Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 130
DOI: 10.1016/S0009-2614(99)01300-7
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“On the relative stabilities of the linear and triangular forms of B3N”. Slanina Z, Martin JML, François JP, Gijbels R, Chemical physics 178, 77 (1993). http://doi.org/10.1016/0301-0104(93)85052-A
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.652
Times cited: 9
DOI: 10.1016/0301-0104(93)85052-A
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“Study of the interaction between copper and carbon nanotubes”. Bittencourt C, Ke X, Van Tendeloo G, Thiess S, Drube W, Ghijsen J, Ewels CP, Chemical physics letters 535, 80 (2012). http://doi.org/10.1016/j.cplett.2012.03.045
Abstract: Copper deposited by thermal evaporation onto pristine and oxygen plasma treated carbon nanotubes (CNTs) diffuse over the CNT surface, coalescing and forming crystalline islands. The nucleation sites of the islands are preferentially defects, and more homogeneous island dispersion was observed at the CNT oxygen functionalized surface. The presence of weakly bound oxygen atoms at the CNT surface induces the formation of CuO bonds at the Cu/CNT interface, as described through density functional calculations. Exposure to air allows further oxidation to facetted crystalline Cu2O. Oxygen plasma pre-treatment represents a promising route for homogenous disperse Cu2O nanoparticle decoration of CNTs.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 27
DOI: 10.1016/j.cplett.2012.03.045
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“Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method”. Colomer JF, Stephan C, Lefrant S, Van Tendeloo G, Willems I, Konya Z, Fonseca A, Laurent C, Nagy JB, Chemical physics letters 317, 83 (2000). http://doi.org/10.1016/S0009-2614(99)01338-X
Abstract: The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 344
DOI: 10.1016/S0009-2614(99)01338-X
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“NEXAFS spectromicroscopy of suspended carbon nanohorns”. Bittencourt C, Ke X, Van Tendeloo G, Tagmatarchis N, Guttmann P, Chemical physics letters 587, 85 (2013). http://doi.org/10.1016/j.cplett.2013.09.034
Abstract: We demonstrate that near-edge X-ray-absorption fine-structure spectroscopy combined with full-field transmission X-ray microscopy can be used to study the electronic structure of suspended carbon nanohorns. Based on reports of electronic structure calculations additional spectral features observed in the π region of the NEXAFS spectrum recorded on the carbon nanohorns were associated to the presence of the pentagonal rings and the folding of the graphene sheet.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 4
DOI: 10.1016/j.cplett.2013.09.034
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“On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition”. Shariat M, Shokri B, Neyts EC, Chemical physics letters 590, 131 (2013). http://doi.org/10.1016/j.cplett.2013.10.061
Abstract: Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 14
DOI: 10.1016/j.cplett.2013.10.061
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“Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage”. Calizzi M, Venturi F, Ponthieu M, Cuevas F, Morandi V, Perkisas T, Bals S, Pasquini L, Physical chemistry, chemical physics 18, 141 (2016). http://doi.org/10.1039/c5cp03092g
Abstract: Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2.
Keywords: A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 31
DOI: 10.1039/c5cp03092g
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“Production of differently shaped multi-wall carbon nanotubes using various cobalt supported catalysts”. Piedigrosso P, Konya Z, Colomer J-F, Fonseca A, Van Tendeloo G, Nagy JB, Physical chemistry, chemical physics 2, 163 (2000). http://doi.org/10.1039/a905622j
Abstract: Catalytic synthesis and transmission electron microscopy (TEM) of multi-wall carbon nanotubes are presented. Silica, zeolite and alumina supported cobalt catalysts were prepared by different methods (impregnation and ion-adsorption precipitation) and were used to produce nanotubes. The synthesis was carried out in a fixed bed flow reactor and the process was optimized in order to produce carbon nanotubes on a gram scale. The influence of various parameters such as the method of catalyst preparation, the nature of the support, cobalt concentration and reaction conditions on the formation of nanotubes was investigated. The carbon deposits were measured and the quality of nanotubes was determined by low and high resolution TEM. Multi-wall straight and coiled nanotubes were found to be fairly regular with an average inner (outer) diameter of 4-7 nm (8-23 nm) and with lengths up to 0.1 mm.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 53
DOI: 10.1039/a905622j
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“Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study”. Massobrio C, Djimbi DM, Matsubara M, Scipioni R, Boero M, Chemical physics letters 556, 163 (2013). http://doi.org/10.1016/j.cplett.2012.11.033
Abstract: By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 3
DOI: 10.1016/j.cplett.2012.11.033
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“The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes”. Dabaghmanesh S, Neek-Amal M, Partoens B, Neyts EC, Chemical physics letters 687, 188 (2017). http://doi.org/10.1016/J.CPLETT.2017.09.005
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 2
DOI: 10.1016/J.CPLETT.2017.09.005
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“Bond switching regimes in nickel and nickel-carbon nanoclusters”. Neyts E, Shibuta Y, Bogaerts A, Chemical physics letters 488, 202 (2010). http://doi.org/10.1016/j.cplett.2010.02.024
Abstract: Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 20
DOI: 10.1016/j.cplett.2010.02.024
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“On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2”. Martin JML, François JP, Gijbels R, Chemical physics letters 193, 243 (1992). http://doi.org/10.1016/0009-2614(92)85662-T
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 42
DOI: 10.1016/0009-2614(92)85662-T
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“Platinumcarbon nanotube interaction”. Bittencourt C, Hecq M, Felten A, Pireaux JJ, Ghijsen J, Felicissimo MP, Rudolf P, Drube W, Ke X, Van Tendeloo G, Chemical physics letters 462, 260 (2008). http://doi.org/10.1016/j.cplett.2008.07.082
Abstract: The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 62
DOI: 10.1016/j.cplett.2008.07.082
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“Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4”. Li Y, Zhang X, Shen L, Luo J, Tao X, Liu F, Xu G, Wang Y, Geise HJ, Van Tendeloo G, Chemical physics letters 398, 276 (2004). http://doi.org/10.1016/j.cplett.2004.09.068
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 45
DOI: 10.1016/j.cplett.2004.09.068
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“The structure of different phases of pure C70 crystals”. Verheijen MA, Meekes H, Meijer G, Bennema P, de Boer JL, van Smaalen S, Van Tendeloo G, Amelinckx S, Muto S, van Landuyt J, Chemical physics 166, 287 (1992). http://doi.org/10.1016/0301-0104(92)87026-6
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.652
Times cited: 168
DOI: 10.1016/0301-0104(92)87026-6
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“Structures and thermochemistry of B3N3 and B4N4”. Martin JML, El-Yazal J, François JP, Gijbels R, Chemical physics letters 232, 289 (1995). http://doi.org/10.1016/0009-2614(94)01336-T
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 35
DOI: 10.1016/0009-2614(94)01336-T
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“Geometry and electronic structure of porphyrines and porphyrazines”. Lamoen D, Parrinello M, Chemical Physics Letters 248, 309 (1996)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.897
Times cited: 46
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“Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential”. Georgieva V, Todorov IT, Bogaerts A, Chemical physics letters 485, 315 (2010). http://doi.org/10.1016/j.cplett.2009.12.067
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.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 16
DOI: 10.1016/j.cplett.2009.12.067
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“Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60”. Verberck B, Popov VN, Nikolaev AV, Lamoen D, The journal of chemical physics 121, 321 (2004). http://doi.org/10.1063/1.1755676
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 7
DOI: 10.1063/1.1755676
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“The study of carbon nanotubes produced by catalytic method”. Ivanov V, Nagy JB, Lambin P, Lucas A, Zhang XB, Zhang XF, Bernaerts D, Van Tendeloo G, Amelinckx S, van Landuyt J, Chemical physics letters 223, 329 (1994)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.897
Times cited: 405
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“The study of carbon nanotubules produced by catalytic method”. Ivanov V, Nagy JB, Lambin P, Lucas A, Zhang XB, Zhang XF, Bernaerts D, Van Tendeloo G, Amelinckx S, van Landuyt J, Chemical physics letters 223, 329 (1994). http://doi.org/10.1016/0009-2614(94)00467-6
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.897
Times cited: 405
DOI: 10.1016/0009-2614(94)00467-6
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“Structure and infrared spectroscopy of the C11 molecule”. Martin JML, François JP, Gijbels R, Almlöf J, Chemical physics letters 187, 367 (1991). http://doi.org/10.1016/0009-2614(91)80267-2
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 42
DOI: 10.1016/0009-2614(91)80267-2
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“Decorating carbon nanotubes with nickel nanoparticles”. Bittencourt C, Felten A, Ghijsen J, Pireaux J-J, Drube W, Erni R, Van Tendeloo G, Chemical physics letters 436, 368 (2007). http://doi.org/10.1016/j.cplett.2007.01.065
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 78
DOI: 10.1016/j.cplett.2007.01.065
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