“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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“Doping of rhenium disulfide monolayers : a systematic first principles study”. Çakir D, Sahin H, Peeters FM, Physical chemistry, chemical physics 16, 16771 (2014). http://doi.org/10.1039/c4cp02007c
Abstract: The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 58
DOI: 10.1039/c4cp02007c
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“Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy”. Singh SK, Neek-Amal M, Peeters FM, The journal of chemical physics 140, 074304 (2014). http://doi.org/10.1063/1.4865414
Abstract: The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 30
DOI: 10.1063/1.4865414
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“First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers”. Martin JML, François JP, Gijbels R, The journal of chemical physics 96, 7633 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 59
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“First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers”. Martin JML, François JP, Gijbels R, The journal of chemical physics 97, 3530 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 22
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“Formation of carbon nitride nanospheres by ion implantation”. Thomé, T, Colaux JL, Colomer J-F, Bertoni G, Terwagne G, Materials chemistry and physics 103, 290 (2007). http://doi.org/10.1016/j.matchemphys.2007.02.028
Abstract: Carbon nitride nanospheres have been synthesized into copper by simultaneous high fluence (10(18) at. cm(-2)) implantations of C-12 and N-15 ions. The composition of the implanted region has been measured using C-12(d,p(0))C-13 and N-15(d,alpha(0))C-13 nuclear reactions induced by a 1.05 MeV deuteron beam. The C-12 and N-15 depth profiles are very close and the retained doses into copper are relatively high, which indicates that carbon and nitrogen diffusion processes are likely limited during implantation. High resolution transmission electron microscopy (HRTEM) observations and electron diffraction (ED) analyses have been carried out to determine the structure of the nanospheres formed during implantation. Some consist in small hollow amorphous nanocapsules with sizes ranging from 30 to 100 nm. Large gas bubbles with diameters up to 300 mn have also been observed in the copper matrix. Electron energy-loss spectroscopy (EELS) measurements performed on the small nanocapsules indicate that their shells are composed of carbon and nitrogen. (c) 2007 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.084
Times cited: 1
DOI: 10.1016/j.matchemphys.2007.02.028
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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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“Gold clusters on WO3 nanoneedles grown via AACVD : XPS and TEM studies”. Navío C, Vallejos S, Stoycheva T, Llobet E, Correig X, Snyders R, Blackman C, Umek P, Ke X, Van Tendeloo G, Bittencourt C;, Materials chemistry and physics 134, 809 (2012). http://doi.org/10.1016/j.matchemphys.2012.03.073
Abstract: We have prepared tungsten oxide films decorated with gold particles on Si substrates by aerosol assisted chemical vapor deposition (AACVD) and characterized them using scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). SEM shows that the films are composed of needle-like structures and TEM shows that both the needles and the gold particles are crystalline. XPS indicates the presence of oxygen vacancies, i.e. the films are WO3−x, and hence the deposited material is composed of semiconducting nanostructures and that the interaction between the gold particles and the WO3 needles surface is weak. The synthesis of semiconducting tungsten oxide nanostructures decorated with metal particles represents an important step towards the development of sensing devices with optimal properties.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.084
Times cited: 52
DOI: 10.1016/j.matchemphys.2012.03.073
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“High throughput first-principles calculations of bixbyite oxides for TCO applications”. Sarmadian N, Saniz R, Partoens B, Lamoen D, Volety K, Huyberechts G, Paul J, Physical chemistry, chemical physics 16, 17724 (2014). http://doi.org/10.1039/c4cp02788d
Abstract: We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 23
DOI: 10.1039/c4cp02788d
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“Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study”. Neyts E, Bogaerts A, Physical chemistry, chemical physics 8, 2066 (2006). http://doi.org/10.1039/b517563a
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 7
DOI: 10.1039/b517563a
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“Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane”. Ahenach J, Cool P, Vansant EF, Lebedev O, van Landuyt J, Physical chemistry, chemical physics 1, 3703 (1999). http://doi.org/10.1039/a901888c
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 4.123
Times cited: 10
DOI: 10.1039/a901888c
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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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“Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization”. Aerts A, Follens LRA, Biermans E, Bals S, Van Tendeloo G, Loppinet B, Kirschhock CEA, Martens JA, Physical chemistry, chemical physics 13, 4318 (2011). http://doi.org/10.1039/c0cp01592j
Abstract: Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 22
DOI: 10.1039/c0cp01592j
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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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“Molecular structure and orientational ordering in solid C60”. Michel KH, The journal of chemical physics 97, 5155 (1992). http://doi.org/10.1063/1.463813
Abstract: A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.952
Times cited: 20
DOI: 10.1063/1.463813
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“Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity”. Bekaert J, Saniz R, Partoens B, Lamoen D, Physical chemistry, chemical physics 16, 22299 (2014). http://doi.org/10.1039/c4cp02870h
Abstract: We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 43
DOI: 10.1039/c4cp02870h
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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 effect of centrifugal stretching on the rotational partition function of an asymmetric top”. Martin JML, François JP, Gijbels R, The journal of chemical physics 95, 8374 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 12
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“On the heat formation of C8 and higher carbon clusters (letter to the editor)”. Martin JML, François JP, Gijbels R, The journal of chemical physics 95, 9420 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 27
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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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“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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“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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“On the time scale associated with Monte Carlo simulations”. Bal KM, Neyts EC, The journal of chemical physics 141, 204104 (2014). http://doi.org/10.1063/1.4902136
Abstract: Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.965
Times cited: 26
DOI: 10.1063/1.4902136
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“Ordered and disordered packing of coronene molecules in carbon nanotubes”. Verberck B, Okazaki T, Tarakina NV, Physical chemistry, chemical physics 15, 18108 (2013). http://doi.org/10.1039/c3cp52797b
Abstract: Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 9
DOI: 10.1039/c3cp52797b
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“Orientational ordering in solid C60 fullerene-cubane”. Verberck B, Vliegenthart GA, Gompper G, The journal of chemical physics 130, 154510 (2009). http://doi.org/10.1063/1.3098550
Abstract: We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 8
DOI: 10.1063/1.3098550
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“The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels”. Amini MN, Dixit H, Saniz R, Lamoen D, Partoens B, Physical chemistry, chemical physics 16, 2588 (2014). http://doi.org/10.1039/c3cp53926a
Abstract: ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 47
DOI: 10.1039/c3cp53926a
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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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“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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“Potential energy surface of B4 and the total atomization energies of B2, B3 and B4”. Martin JML, François JP, Gijbels R, Chemical physics letters 189, 529 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 50
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“Preparation and structural characterization of SnO2 and GeO2 methanol steam reforming thin film model catalysts by (HR)TEM”. Lorenz H, Zhao Q, Turner S, Lebedev OI, Van Tendeloo G, Klötzer B, Rameshan C, Penner S, Materials chemistry and physics 122, 623 (2010). http://doi.org/10.1016/j.matchemphys.2010.03.057
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.084
Times cited: 15
DOI: 10.1016/j.matchemphys.2010.03.057
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