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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	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	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	Chemchuen, S.; Zhou, K.; Kabir, N.A.; Chen, Y.; Ke, X.; Van Tendeloo, G.; Verpoort, F.
	Title	Tuning metal sites of DABCO MOF for gas purification at ambient conditions			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	201	Issue	201	Pages	277-285
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Metalorganic frameworks (MOFs) have emerged as new porous materials for capture and separation of binary gas mixtures. Tuning the metal sites in MOF structures has an impact on properties, which enhance affinity of gas adsorption and selectivity (e.g., surface area, cavity, electric field, etc.). The synthesis and characterization of a M-DABCO series (M = Ni, Co, Cu, Zn) of MOFs are described in this study. The experiments were conducted using multicomponent gas mixtures and the Ideal Adsorbed Solution Theory (IAST) was applied to determine the CO2/CH4 selectivity. Experimental adsorption isotherms were fitted with a model equation to evaluate the characteristic adsorption energy (Isosteric, Qst) of this series. The Ni metal in the M-DABCO series reveals the best performance concerning CO2 adsorption and CH4/CO2 selectivity at ambient conditions based on IAST calculations. The combination of characterizations, calculations and adsorption experiments were used to discuss the metal impact on the adsorption sites in the M-DABCO series at ambient conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000345185200030	Publication Date	2014-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	38	Open Access
	Notes	246791-Countatoms			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:120473			Serial	3748
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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	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	Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G.
	Title	Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations			Type	A1 Journal article
	Year	2008	Publication	Fullerenes, nanotubes, and carbon nanostructures T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA	Abbreviated Journal	Fuller Nanotub Car N
	Volume	16	Issue	5-6	Pages	293-300
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000259645200003	Publication Date	2008-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 1.35; 2008 IF: 0.680
	Call Number	UA @ lucian @ c:irua:102640			Serial	1295
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	Author	Seftel, E.M.; Popovici, E.; Mertens, M.; de Witte, K.; Van Tendeloo, G.; Cool, P.; Vansant, E.F.
	Title	Zn-Al layered double hydroxides: synthesis, characterization and photocatalytic application			Type	A1 Journal article
	Year	2008	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	113	Issue	1/3	Pages	296-304
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000257362100035	Publication Date	2007-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	154	Open Access
	Notes				Approved	Most recent IF: 3.615; 2008 IF: 2.555
	Call Number	UA @ lucian @ c:irua:68281			Serial	3934
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	Author	Afanasov, I.M.; Lebedev, O.I.; Kolozhvary, B.A.; Smirnov, A.V.,; Van Tendeloo, G.
	Title	Nickel/carbon composite materials based on expanded graphite			Type	A1 Journal article
	Year	2011	Publication	New carbon materials	Abbreviated Journal
	Volume	26	Issue	5	Pages	335-340
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Monolithic nickel/carbon (Ni/C) composites were prepared from coal tar pitch-impregnated compressed expanded graphite pre-decorated with NiO particles (EGNiO) by pyrolysis at 550 °C and subsequent steam activation at 800 °C. The microstructural arrangement of the Ni-comprising nanoparticles in the composites was investigated using transmission electron microscopy. The specific surface area and porosity of the composites were analyzed by nitrogen adsorption. The catalytic activity of the composites was compared with the material obtained by the conventional H2 treatment of EGNiO using hydrocracking of 2,2,3-trimethylpentane as a model reaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000296926500003	Publication Date	2011-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1872-5805;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	7	Open Access
	Notes	Iap			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:93633			Serial	2340
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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	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	Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P.
	Title	Monte Carlo studies of C₆₀- and C₇₀-peapods			Type	A1 Journal article
	Year	2012	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	20	Issue	4/7	Pages	371-377
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304297500015	Publication Date	2012-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	1	Open Access
	Notes	; Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ;			Approved	Most recent IF: 1.35; 2012 IF: 0.764
	Call Number	UA @ lucian @ c:irua:99003			Serial	2200
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	Author	Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F.
	Title	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			Type	A1 Journal article
	Year	2020	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	157	Issue	157	Pages	371-384
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000502548500044	Publication Date	2019-10-22
	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	10.9	Times cited	49	Open Access
	Notes	; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ;			Approved	Most recent IF: 10.9; 2020 IF: 6.337
	Call Number	UA @ admin @ c:irua:165024			Serial	6283
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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	da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M.
	Title	Analytical study of the energy levels in bilayer graphene quantum dots			Type	A1 Journal article
	Year	2014	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	78	Issue		Pages	392-400
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000341463900042	Publication Date	2014-07-16
	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	35	Open Access
	Notes	; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ;			Approved	Most recent IF: 6.337; 2014 IF: 6.196
	Call Number	UA @ lucian @ c:irua:119280			Serial	109
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	Author	Ribbens, S.; Meynen, V.; Van Tendeloo, G.; Ke, X.; Mertens, M.; Maes, B.U.W.; Cool, P.; Vansant, E.F.
	Title	Development of photocatalytic efficient Ti-based nanotubes and nanoribbons by conventional and microwave assisted synthesis strategies			Type	A1 Journal article
	Year	2008	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	114	Issue	1/3	Pages	401-409
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY)
	Abstract	Titanate nanotubes were prepared via a hydrothermal treatment of TiO2 powders (Riedel De Haen) in a basic solution. Morphology and structure of the prepared samples were characterized by high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), XRD, FT-Raman spectroscopy, nitrogen sorption and DSC. The photocatalytic activity was evaluated by photocatalytic oxidation of rhodamine 6G. Trititanate nanotubes (TTNT) with inner pore diameters between 4 and 4.2 nm and surface areas up till 360 m(2)/g could be synthesized. The synthesis route was modified by introduction of a calcination step, by applying a lower hydrothermal temperature and microwave irradiation in order to increase the photocatalytic activity of the porous photoactive nanotubular materials. Calcination and a softer hydrothermal treatment led to the formation of anatase without affecting the surface area and nanotubular shape of the samples. In this way, the photocatalytic activity of the original trititanate nanotubes could be significantly increased. By making use of microwave assisted synthesis, the photocatalytic activity call also be increased due to the presence of anatase. However, by applying microwave synthesis, a different structure was obtained, nanoribbons (NR) instead of nanotubcs, resulting in a decrease in surface area and porosity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000258432100040	Publication Date	2008-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	47	Open Access
	Notes	Fwo; Crp (Ua)			Approved	Most recent IF: 3.615; 2008 IF: 2.555
	Call Number	UA @ lucian @ c:irua:69696			Serial	683
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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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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000579779800047	Publication Date	2020-08-21
	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	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
Permanent link to this record



	Author	Van Tendeloo, G.; Bernaerts, D.; Amelinckx, S.
	Title	Reduced dimensionality in different forms of carbon			Type	P1 Proceeding
	Year	1998	Publication	Fullerenes and carbon based materials	Abbreviated Journal
	Volume		Issue		Pages	487-493
	Keywords	P1 Proceeding; Electron microscopy for materials research (EMAT)
	Abstract	Several TEM techniques are used to characterise the local structure of low dimensional forms of carbon. HREM is particularly useful to describe the defect structure of thin films of diamond or fullerenes and C-60-C-70 nanoclusters. A columnar form of graphite is analysed, mainly by electron diffraction which allowed us to propose a growth mechanism. Diffraction contrast dark field microscopy, in combination with electron diffraction, allows a detailed characterisation of carbon nanotubes; e.g. the chirality distribution of tubes in ropes of single wall tubes is studied by selected area electron diffraction. (C) 1998 Elsevier Science Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000079731900002	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	68	Series Issue		Edition
	ISSN	0-444-20512-8	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:104348			Serial	2850
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	Author	Van Tendeloo, G.; Bernaerts, D.; Amelinckx, S.
	Title	Reduced dimensionality in different forms of carbon			Type	A1 Journal article
	Year	1998	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	36	Issue	5/6	Pages	487-493
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000074824600003	Publication Date	2002-07-25
	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	4	Open Access
	Notes				Approved	Most recent IF: 6.337; 1998 IF: 1.293
	Call Number	UA @ lucian @ c:irua:25662			Serial	2851
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	Author	Hens, S.C.; Shenderova, O.; Turner, S.
	Title	Producing photoluminescent species from Sp² carbons			Type	A1 Journal article
	Year	2012	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	20	Issue	4/7	Pages	502-509
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The treatment of sp2 carbon materials, including micrographite, nanographite, HOPG, onion-like-carbon, and single-walled carbon nanotubes, in a 3:1 sulfuric to nitric acid mixture produced photoluminescent reaction solutions. These colloidal, aqueous solutions appeared photoluminescently stable under a UV lamp and ranged in color from red to blue. The photoluminescent wavelength shifted to shorter wavelength with increasing reaction time or increasing reaction temperature. Raman spectroscopy showed evidence of defect structures in graphitic residue, and transmission electron microscopy showed unusual structures present in the supernatant including graphitic balls.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304297500039	Publication Date	2012-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	4	Open Access
	Notes	Fwo			Approved	Most recent IF: 1.35; 2012 IF: 0.764
	Call Number	UA @ lucian @ c:irua:98375			Serial	2719
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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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000440661700056	Publication Date	2018-05-24
	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	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	Tarakina, N.V.; Verberck, B.
	Title	Tubular fullerenes in carbon nanotubes			Type	A1 Journal article
	Year	2012	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	20	Issue	4-7	Pages	538-542
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We investigate the optimal orientations and positions of tubular fullerene molecules C-70, C-80 and C-90 encapsulated in single-walled carbon nanotubes (SWCNTs). We find that increasing the tube radius leads to the following succession of energetically stable regimes: 1) lying molecules positioned on the tube's long axis, 2) tilted molecules on the tube's long axis and 3) lying molecules shifted away from the tube's long axis. In the case of C-70 and C-80 molecules, standing on-axis configurations also occur. Our findings are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304297500045	Publication Date	2012-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited		Open Access
	Notes	; This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B. V. is a Postdoctoral Fellow of the Research Foundation-Flanders (FWO-Vl). ;			Approved	Most recent IF: 1.35; 2012 IF: 0.764
	Call Number	UA @ lucian @ c:irua:99004			Serial	3737
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	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	Gao, Y.-J.; Jin, H.; Esteban, D.A.; Weng, B.; Saha, R.A.; Yang, M.-Q.; Bals, S.; Steele, J.A.; Huang, H.; Roeffaers, M.B.J.
	Title	3D-cavity-confined CsPbBr₃ quantum dots for visible-light-driven photocatalytic C(sp³)-H bond activation			Type	A1 Journal article
	Year	2024	Publication	Carbon Energy	Abbreviated Journal
	Volume		Issue		Pages	e559
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Metal halide perovskite (MHP) quantum dots (QDs) offer immense potential for several areas of photonics research due to their easy and low-cost fabrication and excellent optoelectronic properties. However, practical applications of MHP QDs are limited by their poor stability and, in particular, their tendency to aggregate. Here, we develop a two-step double-solvent strategy to grow and confine CsPbBr3 QDs within the three-dimensional (3D) cavities of a mesoporous SBA-16 silica scaffold (CsPbBr3@SBA-16). Strong confinement and separation of the MHP QDs lead to a relatively uniform size distribution, narrow luminescence, and good ambient stability over 2 months. In addition, the CsPbBr3@SBA-16 presents a high activity and stability for visible-light-driven photocatalytic toluene C(sp(3))-H bond activation to produce benzaldehyde with similar to 730 mu mol g(-1) h(-1) yield rate and near-unity selectivity. Similarly, the structural stability of CsPbBr3@SBA-16 QDs is superior to that of both pure CsPbBr3 QDs and those confined in MCM-41 with 1D channels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001223583600001	Publication Date	2024-05-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2637-9368	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:206000			Serial	9133
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	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
Permanent link to this record



	Author	Li, L.; Kong, X.; Peeters, F.M.
	Title	New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity			Type	A1 Journal article
	Year	2019	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	141	Issue	141	Pages	712-718
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000450312600072	Publication Date	2018-10-01
	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	43	Open Access
	Notes	; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ;			Approved	Most recent IF: 6.337
	Call Number	UA @ admin @ c:irua:155364			Serial	5222
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	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
Permanent link to this record



	Author	Neyts, E.C.; Bogaerts, A.
	Title	Ion irradiation for improved graphene network formation in carbon nanotube growth			Type	A1 Journal article
	Year	2014	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	77	Issue		Pages	790-795
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000340689400083	Publication Date	2014-06-11
	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	7	Open Access
	Notes				Approved	Most recent IF: 6.337; 2014 IF: 6.196
	Call Number	UA @ lucian @ c:irua:118062			Serial	1745
Permanent link to this record



	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	Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A.
	Title	A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	3	Pages	1013-1017
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000286683500032	Publication Date	2010-11-14
	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	13	Open Access
	Notes				Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:85139			Serial	639
Permanent link to this record



	Author	Neyts, E.C.; Bogaerts, A.
	Title	Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation			Type	A1 Journal article
	Year	2009	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	47	Issue	4	Pages	1028-1033
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction of thermal and hyperthermal Ni ions with gas-phase C60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C60 is characterized in terms of the NiC60 binding sites, complex formation, and the collision and temperature induced deformation of the C60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000264252900012	Publication Date	2008-12-25
	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	15	Open Access
	Notes				Approved	Most recent IF: 6.337; 2009 IF: 4.504
	Call Number	UA @ lucian @ c:irua:76434			Serial	1260
Permanent link to this record