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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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“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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“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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“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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“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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“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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“Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity”. Tit N, Al Ezzi MM, Abdullah HM, Yusupov M, Kouser S, Bahlouli H, Yamani ZH, Materials chemistry and physics 186, 353 (2017). http://doi.org/10.1016/J.MATCHEMPHYS.2016.11.006
Abstract: The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.084
Times cited: 17
DOI: 10.1016/J.MATCHEMPHYS.2016.11.006
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“Gaining new insight into low-temperature aqueous photochemical solution deposited ferroelectric PbTiO3 films”. De Dobbelaere C, Lourdes Calzada M, Bretos I, Jimenez R, Ricote J, Hadermann J, Hardy A, Van Bael MK, Materials chemistry and physics 174, 28 (2016). http://doi.org/10.1016/J.MATCHEMPHYS.2016.02.047
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.084
Times cited: 4
DOI: 10.1016/J.MATCHEMPHYS.2016.02.047
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 222, 517 (1994). http://doi.org/10.1016/0009-2614(94)00378-5
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(94)00378-5
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 226, 475 (1994). http://doi.org/10.1016/0009-2614(94)00758-6
Abstract: Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 46
DOI: 10.1016/0009-2614(94)00758-6
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“Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical”. Cai ZL, Martin JML, François JP, Gijbels R, Chemical physics letters 252, 398 (1996). http://doi.org/10.1016/0009-2614(96)00183-2
Abstract: The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 28
DOI: 10.1016/0009-2614(96)00183-2
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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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“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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“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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“The rotational partition function of the symmetric top and the effect of K doubling thereon”. Martin JML, François JP, Gijbels R, Chemical physics letters 187, 375 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 6
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“Sequence of orientational phase transitions in solid C60”. Michel KH, Chemical physics letters 193, 478 (1992). http://doi.org/10.1016/0009-2614(92)85835-X
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(92)85835-X
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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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“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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“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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“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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“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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“Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst”. Ning Y, Zhang X, Wang Y, Sun Y, Shen L, Yang X, Van Tendeloo G, Chemical physics letters 366, 555 (2002). http://doi.org/10.1016/S0009-2614(02)01647-0
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.815
Times cited: 41
DOI: 10.1016/S0009-2614(02)01647-0
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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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“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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“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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“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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“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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