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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.
	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
Permanent link to this record



	Author	He, Z.; Ke, X.; Bals, S.; Van Tendeloo, G.
	Title	Direct evidence for the existence of multi-walled carbon nanotubes with hexagonal cross-sections			Type	A1 Journal article
	Year	2012	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	50	Issue	7	Pages	2524-2529
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Carbon nanotubes (CNTs) with a polygonal cross-section have been paid increasing attention since their three-dimensional structure is related to specific physical properties, which are found to be different in comparison to CNTs with a circular cross-section. Here, we report the existence of novel multi-walled CNTs yielding walls with a rounded-hexagonal configuration. This structure was directly confirmed for the first time by both cross-sectional transmission electron microscopy and electron tomography. The morphology of the Fe catalytic particle also exhibits hexagonal characteristics, and is proposed as the origin of the formation of the rounded-hexagonal walls of the CNT. This observation is of great importance with respect to the design of polygonal (such as pentagonal or hexagonal) cross-sectional CNTs. By controlling the morphology of the catalytic nanoparticles it will be possible to grow CNTs with desired electronic and mechanical properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000303038400015	Publication Date	2012-02-06
	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	8	Open Access
	Notes	Fwo			Approved	Most recent IF: 6.337; 2012 IF: 5.868
	Call Number	UA @ lucian @ c:irua:96956			Serial	711
Permanent link to this record



	Author	Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
	Title	Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite			Type	A1 Journal article
	Year	2009	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	47	Issue	10	Pages	2501-2510
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000268429000025	Publication Date	2009-05-11
	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	12	Open Access
	Notes	Fwo G.0425.05; Esteem 026019			Approved	Most recent IF: 6.337; 2009 IF: 4.504
	Call Number	UA @ lucian @ c:irua:77973			Serial	638
Permanent link to this record



	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	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	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)
	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	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	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	Li, Y.; Zhang, X.B.; Tao, X.Y.; Xu, J.M.; Chen, F.; Shen, L.H.; Yang, X.F.; Liu, F.; Van Tendeloo, G.; Geise, H.J.
	Title	Single phase MgMoO₄ as catalyst for the synthesis of bundled multi-wall carbon nanotubes by CVD			Type	L1 Letter to the editor
	Year	2005	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	43	Issue	6	Pages	1325-1328
	Keywords	L1 Letter to the editor; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000228676400026	Publication Date	2005-03-11
	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	23	Open Access
	Notes	Iap V-1			Approved	Most recent IF: 6.337; 2005 IF: 3.419
	Call Number	UA @ lucian @ c:irua:59055			Serial	3026
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	Author	Afanasov, I.M.; Shornikova, O.N.; Avdeev, V.V.; Lebedev, O.I.; Van Tendeloo, G.; Matveev, A.T.
	Title	Expanded graphite as a support for Ni/carbon composites			Type	A1 Journal article
	Year	2009	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	47	Issue	2	Pages	513-518
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000262558300018	Publication Date	2008-11-11
	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	45	Open Access
	Notes	Iap-Vi			Approved	Most recent IF: 6.337; 2009 IF: 4.504
	Call Number	UA @ lucian @ c:irua:76033			Serial	1132
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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	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	Corthals, S.; van Noyen, J.; Geboers, J.; Vosch, T.; Liang, D.; Ke, X.; Hofkens, J.; Van Tendeloo, G.; Jacobs, P.; Sels, B.
	Title	The beneficial effect of CO₂ in the low temperature synthesis of high quality carbon nanofibers and thin multiwalled carbon nanotubes from CH_{_{4}} over Ni catalysts			Type	A1 Journal article
	Year	2012	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	50	Issue	2	Pages	372-384
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	A low temperature chemical vapor deposition method is described for converting CH4 into high-quality carbon nanofibers (CNFs) using a Ni catalyst supported on either spinel or perovskite oxides in the presence of CO2. The addition of CO2 has a significant influence on CNF purity and stability, while the CNF diameter distribution is significantly narrowed. Ultimately, the addition of CO2 changes the CNF structure from fishbone fibers to thin multiwalled carbon nanotubes. A new in situ cooling principle taking into account dry reforming chemistry and thermodynamics is introduced to account for the structural effects of CO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000297397700004	Publication Date	2011-09-01
	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	26	Open Access
	Notes	Iwt; Iap			Approved	Most recent IF: 6.337; 2012 IF: 5.868
	Call Number	UA @ lucian @ c:irua:93626			Serial	228
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	Author	Suarez-Martinez, I.; Bittencourt, C.; Ke, X.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Drube, W.; Van Tendeloo, G.; Ewels, C.P.
	Title	Probing the interaction between gold nanoparticles and oxygen functionalized carbon nanotubes			Type	A1 Journal article
	Year	2009	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	47	Issue	6	Pages	1549-1554
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000265518700018	Publication Date	2009-02-11
	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	38	Open Access
	Notes	Pai			Approved	Most recent IF: 6.337; 2009 IF: 4.504
	Call Number	UA @ lucian @ c:irua:77267			Serial	2717
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	Author	Pierard, N.; Fonseca, A.; Colomer, J.-F.; Bossuot, C.; Benoit, J.-M.; Van Tendeloo, G.; Pirard, J.-P.; Nagy, J.B.
	Title	Ball milling effect on the structure of single-wall carbon nanotubes			Type	A1 Journal article
	Year	2004	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	42	Issue	8/9	Pages	1691-1697
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000221948000035	Publication Date	2004-04-09
	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	133	Open Access
	Notes	Pai/Iuap P5/01			Approved	Most recent IF: 6.337; 2004 IF: 3.331
	Call Number	UA @ lucian @ c:irua:54866			Serial	213
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000598371500084	Publication Date	2020-09-25
	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	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.
	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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000401120800053	Publication Date	2017-03-26
	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	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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