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Author Zhang, X.F.; Zhang, X.B.; Van Tendeloo, G.; Meijer, G.
Title “Harmless” carbon tubes around “dangerous” asbestos fibres Type A1 Journal article
Year 1994 Publication Carbon Abbreviated Journal Carbon
Volume 32 Issue Pages (down) 363-366
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos A1994NC96800026 Publication Date 2003-06-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.196 Times cited 2 Open Access
Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 #
Call Number UA @ lucian @ c:irua:10029 Serial 1411
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Author Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M.
Title Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N Type A1 Journal article
Year 2017 Publication Carbon Abbreviated Journal Carbon
Volume 118 Issue 118 Pages (down) 285-290
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000401120800033 Publication Date 2017-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 36 Open Access
Notes Approved Most recent IF: 6.337
Call Number UA @ lucian @ c:irua:143726 Serial 4588
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Author Shariat, M.; Hosseini, S.I.; Shokri, B.; Neyts, E.C.
Title Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation Type A1 Journal article
Year 2013 Publication Carbon Abbreviated Journal Carbon
Volume 65 Issue Pages (down) 269-276
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Low-temperature growth of carbon nanotubes (CNTs) has been claimed to provide a route towards chiral-selective growth, enabling a host of applications. In this contribution, we employ reactive molecular dynamics simulations to demonstrate how plasma-based deposition allows such low-temperature growth. We first show how ion bombardment during the growth affects the carbon dissolution and precipitation process. We then continue to demonstrate how a narrow ion energy window allows CNT growth at 500 K. Finally, we also show how CNTs in contrast cannot be grown in thermal CVD at this low temperature, but only at high temperature, in agreement with experimental data. (C) 2013 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000326773200031 Publication Date 2013-08-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 21 Open Access
Notes Approved Most recent IF: 6.337; 2013 IF: 6.160
Call Number UA @ lucian @ c:irua:112697 Serial 2635
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Author Afanasov, I.M.; Morozov, V.A.; Kepman, A.V.; Ionov, S.G.; Seleznev, A.N.; Van Tendeloo, G.; Audeev, V.V.
Title Preparation, electrical and thermal properties of new exfoliated graphite-based composites Type A1 Journal article
Year 2009 Publication Carbon Abbreviated Journal Carbon
Volume 47 Issue 1 Pages (down) 263-270
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000262143500032 Publication Date 2008-10-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 42 Open Access
Notes Iap-Vi Approved Most recent IF: 6.337; 2009 IF: 4.504
Call Number UA @ lucian @ c:irua:75767 Serial 2701
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Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.
Title Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field Type A1 Journal article
Year 2020 Publication Carbon Abbreviated Journal Carbon
Volume 168 Issue Pages (down) 220-229
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations. Our results show that with increasing the B dopant concentration from 3.1% to 12.5% in the hexagonal pattern, an indirect-to-direct band gap (0.8 eV) transition occurs. Furthermore, we study the effect of electric field and strain on the B doped C3N bilayer (B-C3N@2L). It is shown that by increasing E-field strength from 0.1 to 0.6V/angstrom, the band gap displays almost a linear decreasing trend, while for the > 0.6V/angstrom, we find dual narrow band gap with of 50 meV (in parallel E-field) and 0.4 eV (in antiparallel E-field). Our results reveal that in-plane and out-of-plane strains can modulate the band gap and band edge positions of the B-C3N@2L. Overall, we predict that B-C3N@2L is a new platform for the study of novel physical properties in layered two-dimensional materials (2DM) which may provide new opportunities to realize high-speed low-dissipation devices. (C) 2020 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000565900900008 Publication Date 2020-07-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 10.9 Times cited 21 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government(MSIT) (NRF-2017R1A2B2011989). M. Yagmurcukardes acknowledges Flemish Science Foundation (FWO-VI) by a postdoctoral fellowship. ; Approved Most recent IF: 10.9; 2020 IF: 6.337
Call Number UA @ admin @ c:irua:171914 Serial 6500
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Author Veronesi, S.; Pfusterschmied, G.; Fabbri, F.; Leitgeb, M.; Arif, O.; Esteban, D.A.; Bals, S.; Schmid, U.; Heun, S.
Title 3D arrangement of epitaxial graphene conformally grown on porousified crystalline SiC Type A1 Journal article
Year 2022 Publication Carbon Abbreviated Journal Carbon
Volume 189 Issue Pages (down) 210-218
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000760358800008 Publication Date 2021-12-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 10.9 Times cited 3 Open Access OpenAccess
Notes Horizon 2020; European Commission; Horizon 2020 Framework Programme; European Research Council, 128 731 019 ; European Research Council, REALNANO 815 128 ; sygmaSB Approved Most recent IF: 10.9
Call Number EMAT @ emat @c:irua:186583 Serial 6952
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Author Lu, Y.-G.; Turner, S.; Ekimov, E.A.; Verbeeck, J.; Van Tendeloo, G.
Title Boron-rich inclusions and boron distribution in HPHT polycrystalline superconducting diamond Type A1 Journal article
Year 2015 Publication Carbon Abbreviated Journal Carbon
Volume 86 Issue 86 Pages (down) 156-162
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Polycrystalline boron-doped superconducting diamond, synthesized at high pressure and high temperature (HPHT) via a reaction of a single piece of crystalline boron with monolithic graphite, has been investigated by analytical transmission electron microscopy. The local boron distribution and boron environment have been studied by a combination of (scanning) transmission electron microscopy ((S)TEM) and spatially resolved electron energy-loss spectroscopy (EELS). High resolution TEM imaging and EELS elemental mapping have established, for the first time, the presence of largely crystalline diamond-diamond grain boundaries within the material and have evidenced the presence of substitutional boron dopants within individual diamond grains. Confirmation of the presence of substitutional B dopants has been obtained through comparison of acquired boron K-edge EELS fine structures with known references. This confirmation is important to understand the origin of superconductivity in polycrystalline B-doped diamond. In addition to the substitutional boron doping, boron-rich inclusions and triple-points, both amorphous and crystalline, with chemical compositions close to boron carbide B4C, are evidenced. (C) 2015 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000352922700019 Publication Date 2015-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 20 Open Access
Notes FWO; 246791 COUNTATOMS; 278510 VORTEX; Hercules ECASJO_; Approved Most recent IF: 6.337; 2015 IF: 6.196
Call Number c:irua:125994UA @ admin @ c:irua:125994 Serial 250
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Author Kleshch, V.I.; Porshyn, V.; Orekhov, A.S.; Orekhov, A.S.; Lützenkirchen-Hecht, D.; Obraztsov, A.N.
Title Carbon single-electron point source controlled by Coulomb blockade Type A1 Journal article
Year 2021 Publication Carbon Abbreviated Journal Carbon
Volume 171 Issue Pages (down) 154-160
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The Coulomb blockade effect is commonly used in solid state electronics for the control of electron flow

at the single-particle level. Potentially, it allows the creation of single-electron point sources demanded

for prospective electron microscopy instruments and other vacuum electronics devices. Here we realize

this potential via creation of a stable point electron source composed of a carbon nanowire electrically

coupled to a diamond nanotip by a tunnel junction. Using energy spectroscopy analysis, we characterize

the electrons liberated from the nanometer scale carbon heterostructures in time and energy domains.

Our experimental results demonstrate perfect agreement with theory prediction of Coulomb oscillations

of the Fermi level in the nanowire and allow to determine the mechanisms of their suppression.

Persistence of the oscillations at room temperature, high intensity field emission with currents up to

1 mA, and other characteristics of our emitters are very promising for practical realization of coherent

single-electron guns.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000598371500018 Publication Date 2020-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited Open Access OpenAccess
Notes The work was supported by Russian Science Foundation (Project No. 19-72-10067). Approved Most recent IF: 6.337
Call Number EMAT @ emat @c:irua:175013 Serial 6670
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Author Tikhomirov, A.S.; Sorokina, N.E.; Shornikova, O.N.; Morozov, V.A.; Van Tendeloo, G.; Avdeev, V.V.
Title The chemical vapor infiltration of exfoliated graphite to produce carbon/carbon composites Type A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue 1 Pages (down) 147-153
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Chemical vapor infiltration was used for the production of carbon/carbon composites based on exfoliated graphite and pyrolytic carbon Two different exfoliated graphites compacted to densities of 0 05-0 4 g/cm(3) were used as a preform The influence of the synthesis conditions (temperature, pressure, time etc) on the degree of infiltration, the pyrolytic carbon morphology and the C/C composite characteristics was examined using Raman spectroscopy, scanning electron microscopy and low-temperature nitrogen adsorption (C) 2010 Elsevier Ltd All rights reserved
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000284977500021 Publication Date 2010-09-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 7 Open Access
Notes Iap Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:99185 Serial 354
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Author Felten, A.; Bittencourt, C.; Colomer, J.-F.; Van Tendeloo, G.; Pireaux, J.-J.
Title Nucleation of metal clusters on plasma treated multi wall carbon nanotubes Type A1 Journal article
Year 2007 Publication Carbon Abbreviated Journal Carbon
Volume 45 Issue 1 Pages (down) 110-116
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000243583300017 Publication Date 2006-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 40 Open Access
Notes Approved Most recent IF: 6.337; 2007 IF: 4.260
Call Number UA @ lucian @ c:irua:63033 Serial 2389
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Author Launois, P.; Chorro, M.; Verberck, B.; Albouy, P.-A.; Rouzière, S.; Colson, D.; Forget, A.; Noé, L.; Kataura, H.; Monthioux, M.; Cambedouzou, J.
Title Transformation of C70 peapods into double walled carbon nanotubes Type A1 Journal article
Year 2010 Publication Carbon Abbreviated Journal Carbon
Volume 48 Issue 1 Pages (down) 89-98
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000272018800012 Publication Date 2009-08-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 27 Open Access
Notes ; ; Approved Most recent IF: 6.337; 2010 IF: 4.896
Call Number UA @ lucian @ c:irua:94389 Serial 3696
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Author Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.;
Title Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC Type A1 Journal article
Year 2014 Publication Carbon Abbreviated Journal Carbon
Volume 80 Issue Pages (down) 75-81
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000344132400009 Publication Date 2014-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 14 Open Access
Notes ; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; Approved Most recent IF: 6.337; 2014 IF: 6.196
Call Number UA @ lucian @ c:irua:121194 Serial 2221
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Author Khalilov, U.; Neyts, E.C.
Title Mechanisms of selective nanocarbon synthesis inside carbon nanotubes Type A1 Journal article
Year 2021 Publication Carbon Abbreviated Journal Carbon
Volume 171 Issue Pages (down) 72-78
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000598371500009 Publication Date 2020-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.337 Times cited Open Access OpenAccess
Notes Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. Approved Most recent IF: 6.337
Call Number PLASMANT @ plasmant @c:irua:172459 Serial 6414
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Author Cao, M.; Xiong, D.-B.; Tan, Z.; Ji, G.; Amin-Ahmadi, B.; Guo, Q.; Fan, G.; Guo, C.; Li, Z.; Zhang, D.
Title Aligning graphene in bulk copper : nacre-inspired nanolaminated architecture coupled with in-situ processing for enhanced mechanical properties and high electrical conductivity Type A1 Journal article
Year 2017 Publication Carbon Abbreviated Journal
Volume 117 Issue Pages (down) 65-74
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Methods used to strengthen metals generally also cause a pronounced decrease in ductility and electrical conductivity. In this work a bioinspired strategy is applied to surmount the dilemma. By assembling copper submicron flakes cladded with in-situ grown graphene, graphene/copper matrix composites with a nanolaminated architecture inspired by a natural nacre have been prepared. Owing to a combined effect-from the bioinspired nanolaminated architecture and improved interfacial bonding, a synergy has been achieved between mechanical strength and ductility as well as electrical conductivity in the graphene/copper matrix composites. With a low volume fraction of only 2.5% of graphene, the composite shows a yield strength and elastic modulus similar to 177% and similar to 25% higher than that of unreinforced copper matrix, respectively, while retains ductility and electrical conductivity comparable to that of pure copper. The bioinspired nanolaminated architecture enhances the efficiencies of two-dimensional (2D) graphene in mechanical strengthening and electrical conducting by aligning graphene to maximize performance for required loading and carrier transporting conditions, and toughens the composites by crack deflection. Meanwhile, in-situ growth of graphene is beneficial for improving interfacial bonding and structural quality of graphene. The strategy sheds light on the development of composites with good combined structural and functional properties. (C) 2017 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000400212100008 Publication Date 2017-02-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:152635 Serial 7435
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Author Khalilov, U.; Vets, C.; Neyts, E.C.
Title Catalyzed growth of encapsulated carbyne Type A1 Journal article
Year 2019 Publication Carbon Abbreviated Journal Carbon
Volume 153 Issue Pages (down) 1-5
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000485054200001 Publication Date 2019-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited Open Access Not_Open_Access
Notes Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Approved Most recent IF: 6.337
Call Number PLASMANT @ plasmant @c:irua:160695 Serial 5187
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