NANOlab Center of Excellence literature database -- Query Results

	NANOlab Center of Excellence literature database Home \| Show All \| Simple Search \| Advanced Search	Login Quick Search: Field: contains: ...
	1–30 of 42 records found matching your query (RSS \| history):

Select All Deselect All

<< 1 2 >>

List View

Citations

Details

	Records
	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
Permanent link to this record



	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	6	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	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
Permanent link to this record



	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	11	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
Permanent link to this record



	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
Permanent link to this record



	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	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	27	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	Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.
	Title	Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field			Type	A1 Journal article
	Year	2020	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	168	Issue		Pages	220-229
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this work, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations. Our results show that with increasing the B dopant concentration from 3.1% to 12.5% in the hexagonal pattern, an indirect-to-direct band gap (0.8 eV) transition occurs. Furthermore, we study the effect of electric field and strain on the B doped C3N bilayer (B-C3N@2L). It is shown that by increasing E-field strength from 0.1 to 0.6V/angstrom, the band gap displays almost a linear decreasing trend, while for the > 0.6V/angstrom, we find dual narrow band gap with of 50 meV (in parallel E-field) and 0.4 eV (in antiparallel E-field). Our results reveal that in-plane and out-of-plane strains can modulate the band gap and band edge positions of the B-C3N@2L. Overall, we predict that B-C3N@2L is a new platform for the study of novel physical properties in layered two-dimensional materials (2DM) which may provide new opportunities to realize high-speed low-dissipation devices. (C) 2020 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000565900900008	Publication Date	2020-07-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.9	Times cited	21	Open Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government(MSIT) (NRF-2017R1A2B2011989). M. Yagmurcukardes acknowledges Flemish Science Foundation (FWO-VI) by a postdoctoral fellowship. ;			Approved	Most recent IF: 10.9; 2020 IF: 6.337
	Call Number	UA @ admin @ c:irua:171914			Serial	6500
Permanent link to this record



	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
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000485054200001	Publication Date	2019-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited		Open Access	Not_Open_Access
	Notes	Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the ﬁnancial support from the Fund of Scientiﬁc Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp.			Approved	Most recent IF: 6.337
	Call Number	PLASMANT @ plasmant @c:irua:160695			Serial	5187
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	38	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	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
Permanent link to this record



	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
Permanent link to this record



	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
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000360292100108	Publication Date	2015-06-23
	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	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
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
Permanent link to this record



	Author	Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.;
	Title	Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC			Type	A1 Journal article
	Year	2014	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	80	Issue		Pages	75-81
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000344132400009	Publication Date	2014-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	14	Open Access
	Notes	; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ;			Approved	Most recent IF: 6.337; 2014 IF: 6.196
	Call Number	UA @ lucian @ c:irua:121194			Serial	2221
Permanent link to this record



	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
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	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
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	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
Permanent link to this record



	Author	He, Z.; Lee, C.S.; Maurice, J.-L.; Pribat, D.; Haghi-Ashtiani, P.; Cojocaru, C.S.
	Title	Vertically oriented nickel nanorod/carbon nanofiber core/shell structures synthesized by plasma-enhanced chemical vapor deposition			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	14	Pages	4710-4718
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Plasma-enhanced chemical vapor deposition, without a nickel-containing gaseous precursor, was used to synthesize continuous nickel (Ni) nanorods inside the hollow cavity of carbon nanofibers (CNFs), thus forming vertically aligned Ni/CNF core/shell structures. Scanning and transmission electron microscopic images indicate that the elongated Ni nanorods originate from the catalyst particles at the tips of the CNFs and that their formation is due to the effect of extrusion induced by the compressive force of the graphene layers during growth. Different from previous work, each vertically-aligned core/shell structure reported is totally isolated from its neighbors. Continuous Ni nanorods are found to separate into smaller ones with increasing growth time, which was ascribed to (i) the limited amount of Ni available in the tip of the CNF, (ii) the polycrystalline nature of the Ni nanorods and (iii) the combined effects of the compressive stresses on the side of the Ni nanorods and of the tensile stress along their axis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000295308300010	Publication Date	2011-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:92782			Serial	3841
Permanent link to this record



	Author	Dzhurakhalov, A.A.; Peeters, F.M.
	Title	Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	10	Pages	3258-3266
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES)
	Abstract	Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000291959300014	Publication Date	2011-04-15
	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	46	Open Access
	Notes	; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ;			Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:90877			Serial	3275
Permanent link to this record



	Author	Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P.
	Title	A Monte Carlo study of C₇₀ molecular motion in C₇₀@SWCNT peapods			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	6	Pages	2007-2021
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000288689900025	Publication Date	2011-01-20
	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	6.337	Times cited	10	Open Access
	Notes	; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ;			Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:89660			Serial	2201
Permanent link to this record



	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	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
Permanent link to this record



	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000276132800021	Publication Date	2010-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; 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
Permanent link to this record



	Author	Launois, P.; Chorro, M.; Verberck, B.; Albouy, P.-A.; Rouzière, S.; Colson, D.; Forget, A.; Noé, L.; Kataura, H.; Monthioux, M.; Cambedouzou, J.
	Title	Transformation of C₇₀ peapods into double walled carbon nanotubes			Type	A1 Journal article
	Year	2010	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	48	Issue	1	Pages	89-98
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000272018800012	Publication Date	2009-08-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	27	Open Access
	Notes	; ;			Approved	Most recent IF: 6.337; 2010 IF: 4.896
	Call Number	UA @ lucian @ c:irua:94389			Serial	3696
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