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Author | Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. | ||||
Title | PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones | Type | A1 Journal article | ||
Year | 2020 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 170 | Issue | Pages | 477-486 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000579779800047 | Publication Date | 2020-08-21 | |
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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 | 43 | Open Access | |
Notes | ; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; | Approved | Most recent IF: 10.9; 2020 IF: 6.337 | ||
Call Number | UA @ admin @ c:irua:173513 | Serial | 6577 | ||
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Author | Pandey, T.; Covaci, L.; Peeters, F.M. | ||||
Title | Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization | Type | A1 Journal article | ||
Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 171 | Issue | Pages | 551-559 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. | ||||
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Language | Wos | 000598371500058 | Publication Date | 2020-09-17 | |
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 | 6.337 | Times cited | 15 | Open Access | OpenAccess |
Notes | ; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; | Approved | Most recent IF: 6.337 | ||
Call Number | UA @ admin @ c:irua:175014 | Serial | 6700 | ||
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Author | Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M. | ||||
Title | Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide | Type | A1 Journal article | ||
Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 178 | Issue | Pages | 625-631 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved. | ||||
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Language | Wos | 000648729800057 | Publication Date | 2021-03-26 | |
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 | 11 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 6.337 | |||
Call Number | UA @ admin @ c:irua:179033 | Serial | 7039 | ||
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Author | Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C. | ||||
Title | Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction | Type | A1 Journal article | ||
Year | 2023 | Publication | Carbon | Abbreviated Journal | |
Volume | 201 | Issue | Pages | 734-744 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction. | ||||
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Language | Wos | 000868911500004 | Publication Date | 2022-09-28 | |
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 | Not_Open_Access |
Notes | Approved | Most recent IF: 10.9; 2023 IF: 6.337 | |||
Call Number | UA @ admin @ c:irua:191516 | Serial | 7302 | ||
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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 | 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. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000400212100008 | Publication Date | 2017-02-27 | |
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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 | Marazzi, E.; Ghojavand, A.; Pirard, J.; Petretto, G.; Charlier, J.-C.; Rignanese, G.-M. | ||||
Title | Modeling symmetric and defect-free carbon schwarzites into various zeolite templates | Type | A1 Journal article | ||
Year | 2023 | Publication | Carbon | Abbreviated Journal | |
Volume | 215 | Issue | Pages | 118385-118389 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures. | ||||
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Language | Wos | 001078649800001 | Publication Date | 2023-09-04 | |
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 | 10.9 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 10.9; 2023 IF: 6.337 | |||
Call Number | UA @ admin @ c:irua:200314 | Serial | 9057 | ||
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Author | Afanasov, I.M.; Shornikova, O.N.; Kirilenko, D.A.; Vlasov, I.I.; Zhang, L.; Verbeeck, J.; Avdeev, V.V.; Van Tendeloo, G. | ||||
Title | Graphite structural transformations during intercalation by HNO3 and exfoliation | Type | L1 Letter to the editor | ||
Year | 2010 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 48 | Issue | 6 | Pages | 1862-1865 |
Keywords | L1 Letter to the editor; Electron microscopy for materials research (EMAT) | ||||
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. | ||||
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Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | 000276132800021 | Publication Date | 2010-02-02 | |
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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 | 43 | Open Access | |
Notes | Approved | Most recent IF: 6.337; 2010 IF: 4.896 | |||
Call Number | UA @ lucian @ c:irua:82315UA @ admin @ c:irua:82315 | Serial | 1379 | ||
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Author | Cabana, L.; Ke, X.; Kepić, D.; Oro-Solé, J.; Tobías-Rossell, E.; Van Tendeloo, G.; Tobias, G. | ||||
Title | The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes | Type | A1 Journal article | ||
Year | 2015 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 93 | Issue | 93 | Pages | 1059-1067 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Purification and shortening of carbon nanotubes have attracted a great deal of attention to increase the biocompatibility and performance of the material in several applications. Steam treatment has been employed to afford both purification and shortening of multi-walled carbon nanotubes (MWCNTs). Steam removes the amorphous carbon and the graphitic particles that sheath catalytic nanoparticles, facilitating their removal by a subsequent acidic wash. The amount of metal impurities can be reduced in this manner below 0.01 wt.%. The length distribution of MWCNTs after different steam treatment times (from 1 h to 15 h) was assessed by box plot analysis of the electron microscopy data. Samples with a median length of 0.57 μm have been prepared with the reported methodology while preserving the integrity of the tubular wall structure. | ||||
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Publisher | Place of Publication | Oxford | Editor | ||
Language | Wos | 000360292100108 | Publication Date | 2015-06-23 | |
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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 | 17 | Open Access | |
Notes | 312483 Esteem2; 290023 Raddel; esteem2_ta | Approved | Most recent IF: 6.337; 2015 IF: 6.196 | ||
Call Number | c:irua:127691 c:irua:127691 | Serial | 2921 | ||
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Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
Title | Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes | Type | A1 Journal article | ||
Year | 2017 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 118 | Issue | 118 | Pages | 452-457 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. | ||||
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Language | Wos | 000401120800053 | Publication Date | 2017-03-26 | |
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ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | 2 | Open Access | OpenAccess |
Notes | U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). 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 Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @ c:irua:141915 | Serial | 4531 | ||
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Author | Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
Title | Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux | Type | A1 Journal article | ||
Year | 2018 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 137 | Issue | Pages | 527-532 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system. | ||||
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Language | Wos | 000440661700056 | Publication Date | 2018-05-24 | |
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ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | 4 | Open Access | Not_Open_Access: Available from 25.05.2020 |
Notes | DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @c:irua:152172 | Serial | 4993 | ||
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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 | 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. | ||||
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Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
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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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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 | 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. | ||||
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Language | Wos | 000598371500009 | Publication Date | 2020-09-02 | |
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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 | Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. | ||||
Title | Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles | Type | A1 Journal article | ||
Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 171 | Issue | Pages | 806-813 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. | ||||
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Language | Wos | 000598371500084 | Publication Date | 2020-09-25 | |
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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 | Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @c:irua:172452 | Serial | 6421 | ||
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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 | 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. |
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Language | Wos | 000598371500018 | Publication Date | 2020-09-06 | |
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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 | 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 | 210-218 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
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Language | Wos | 000760358800008 | Publication Date | 2021-12-17 | |
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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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