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“Probing the interaction between gold nanoparticles and oxygen functionalized carbon nanotubes”. Suarez-Martinez I, Bittencourt C, Ke X, Felten A, Pireaux JJ, Ghijsen J, Drube W, Van Tendeloo G, Ewels CP, Carbon 47, 1549 (2009). http://doi.org/10.1016/j.carbon.2009.02.002
Abstract: The interaction between evaporated gold and pristine or oxygen plasma treated multi-walled carbon nanotubes (MWCNTs) is investigated. Experimental and theoretical results indicate that gold nucleation occurs at defect sites, whether initially present or introduced by oxygen plasma treatment. Uniform gold cluster dispersion is observed on plasma treated carbon nanotubes (CNTs) and associated with the presence of uniformly dispersed oxidized vacancy centres on the CNT surface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 38
DOI: 10.1016/j.carbon.2009.02.002
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“Nucleation of metal clusters on plasma treated multi wall carbon nanotubes”. Felten A, Bittencourt C, Colomer J-F, Van Tendeloo G, Pireaux J-J, Carbon 45, 110 (2007). http://doi.org/10.1016/j.carbon.2006.07.023
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 40
DOI: 10.1016/j.carbon.2006.07.023
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“Preparation, electrical and thermal properties of new exfoliated graphite-based composites”. Afanasov IM, Morozov VA, Kepman AV, Ionov SG, Seleznev AN, Van Tendeloo G, Audeev VV, Carbon 47, 263 (2009). http://doi.org/10.1016/j.carbon.2008.10.004
Abstract: Exfoliated graphite samples (EG) with different bulk densities were prepared by the exfoliation of expandable graphite under a thermal shock regime. As a conductive filler, EG has been incorporated successfully into the coal tar pitch matrix by mechanical mixing. The conducting behavior of the composite was interpreted based on the percolation theory. The percolation threshold of the EG/pitch conducting composites at room temperature was as low as 1.5 wt% and did not depend on the bulk density of the EG used. By means of thermogravimetry the improvement of thermal stability of the composites in comparison with pure pitches was detected. The phenomenon was ascribed to heat shielding effect of the EG particles evidenced by matrix-assisted laser desorption/ionization mass spectrometry.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 42
DOI: 10.1016/j.carbon.2008.10.004
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Afanasov IM, Shornikova ON, Kirilenko DA, Vlasov II, Zhang L, Verbeeck J, Avdeev VV, Van Tendeloo G (2010) Graphite structural transformations during intercalation by HNO3 and exfoliation. Oxford, 1862–1865
Abstract: Expandable graphite of two types was synthesized by (1) hydrolysis of graphite nitrate of II stage and (2) anodic polarization of graphite in 60% HNO3. Exfoliated graphite samples were produced by thermal shock of expandable graphite samples in air at 900 °C. A comparative study of microstructural distinctions of both expandable and exfoliated graphite samples was carried out using X-ray diffraction, Raman spectroscopy, electron energy loss spectroscopy and high resolution transmission electron microscopy.
Keywords: L1 Letter to the editor; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 43
DOI: 10.1016/j.carbon.2010.01.055
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“New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity”. Li L, Kong X, Peeters FM, Carbon 141, 712 (2019). http://doi.org/10.1016/J.CARBON.2018.09.078
Abstract: Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 43
DOI: 10.1016/J.CARBON.2018.09.078
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“PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones”. Chen X, Bouhon A, Li L, Peeters FM, Sanyal B, Carbon 170, 477 (2020). http://doi.org/10.1016/J.CARBON.2020.08.012
Abstract: Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
Times cited: 43
DOI: 10.1016/J.CARBON.2020.08.012
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“Expanded graphite as a support for Ni/carbon composites”. Afanasov IM, Shornikova ON, Avdeev VV, Lebedev OI, Van Tendeloo G, Matveev AT, Carbon 47, 513 (2009). http://doi.org/10.1016/j.carbon.2008.10.034
Abstract: Expanded graphite decorated with nickel oxide particles (EGNiO) has been synthesized through electrochemical oxidation of natural graphite in an aqueous nickel nitrate solution followed by a heat treatment. EGNiO was used to prepare nickel/carbon composites using two techniques: (a) hydrogen reduction of nickel oxide particles loaded on the expanded graphite surface and (b) pyrolysis of coal tar pitch-impregnated EGNiO blocks. The EGNiO as well as the nickel/carbon composites have been characterized by X-ray diffraction, scanning and transmission electron microscopy, energy dispersive X-ray spectroscopy and selected area electron diffraction.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 45
DOI: 10.1016/j.carbon.2008.10.034
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“Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane”. Dzhurakhalov AA, Peeters FM, Carbon 49, 3258 (2011). http://doi.org/10.1016/j.carbon.2011.03.052
Abstract: Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES)
Impact Factor: 6.337
Times cited: 46
DOI: 10.1016/j.carbon.2011.03.052
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“A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet”. Bafekry A, Stampfl C, Ghergherehchi M, Shayesteh SF, Carbon 157, 371 (2020). http://doi.org/10.1016/J.CARBON.2019.10.038
Abstract: Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
Times cited: 49
DOI: 10.1016/J.CARBON.2019.10.038
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“sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques”. Titantah JT, Lamoen D, Carbon 43, 1311 (2005). http://doi.org/10.1016/j.carbon.2005.01.002
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 70
DOI: 10.1016/j.carbon.2005.01.002
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“Synthesis of multi-branched porous carbon nanofibers and their application in electrochemical double-layer capacitors”. Tao XY, Zhang XB, Zhang L, Cheng JP, Liu F, Luo JH, Luo ZQ, Geise HJ, Carbon 44, 1425 (2006). http://doi.org/10.1016/j.carbon.2005.11.024
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 77
DOI: 10.1016/j.carbon.2005.11.024
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“Ball milling effect on the structure of single-wall carbon nanotubes”. Pierard N, Fonseca A, Colomer J-F, Bossuot C, Benoit J-M, Van Tendeloo G, Pirard J-P, Nagy JB, Carbon 42, 1691 (2004). http://doi.org/10.1016/j.carbon.2004.02.031
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 133
DOI: 10.1016/j.carbon.2004.02.031
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