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	Author	Li, Y.; Zhang, X.B.; Tao, X.Y.; Xu, J.M.; Chen, F.; Shen, L.H.; Yang, X.F.; Liu, F.; Van Tendeloo, G.; Geise, H.J.
	Title	Single phase MgMoO₄ as catalyst for the synthesis of bundled multi-wall carbon nanotubes by CVD			Type	L1 Letter to the editor
	Year	2005	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	43	Issue	6	Pages	1325-1328
	Keywords	L1 Letter to the editor; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000228676400026	Publication Date	2005-03-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	23	Open Access
	Notes	Iap V-1			Approved	Most recent IF: 6.337; 2005 IF: 3.419
	Call Number	UA @ lucian @ c:irua:59055			Serial	3026
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
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	Author	Tao, X.Y.; Zhang, X.B.; Zhang, L.; Cheng, J.P.; Liu, F.; Luo, J.H.; Luo, Z.Q.; Geise, H.J.
	Title	Synthesis of multi-branched porous carbon nanofibers and their application in electrochemical double-layer capacitors			Type	A1 Journal article
	Year	2006	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	44	Issue	8	Pages	1425-1428
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000237765000008	Publication Date	2006-01-11
	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	77	Open Access
	Notes				Approved	Most recent IF: 6.337; 2006 IF: 3.884
	Call Number	UA @ lucian @ c:irua:59477			Serial	3458
Permanent link to this record



	Author	Titantah, J.T.; Lamoen, D.
	Title	sp³/sp² characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques			Type	A1 Journal article
	Year	2005	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	43	Issue	6	Pages	1311-1316
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000228676400022	Publication Date	2005-02-18
	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	70	Open Access
	Notes				Approved	Most recent IF: 6.337; 2005 IF: 3.419
	Call Number	UA @ lucian @ c:irua:51762			Serial	3558
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
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	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
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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	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	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	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
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	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
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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	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
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	Author	Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y.
	Title	Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	171	Issue		Pages	806-813
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000598371500084	Publication Date	2020-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited		Open Access	OpenAccess
	Notes	Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientiﬁc Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812			Approved	Most recent IF: 6.337
	Call Number	PLASMANT @ plasmant @c:irua:172452			Serial	6421
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	Author	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
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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	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
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	Author	Kleshch, V.I.; Porshyn, V.; Orekhov, A.S.; Orekhov, A.S.; Lützenkirchen-Hecht, D.; Obraztsov, A.N.
	Title	Carbon single-electron point source controlled by Coulomb blockade			Type	A1 Journal article
	Year	2021	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	171	Issue		Pages	154-160
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The Coulomb blockade effect is commonly used in solid state electronics for the control of electron flow at the single-particle level. Potentially, it allows the creation of single-electron point sources demanded for prospective electron microscopy instruments and other vacuum electronics devices. Here we realize this potential via creation of a stable point electron source composed of a carbon nanowire electrically coupled to a diamond nanotip by a tunnel junction. Using energy spectroscopy analysis, we characterize the electrons liberated from the nanometer scale carbon heterostructures in time and energy domains. Our experimental results demonstrate perfect agreement with theory prediction of Coulomb oscillations of the Fermi level in the nanowire and allow to determine the mechanisms of their suppression. Persistence of the oscillations at room temperature, high intensity field emission with currents up to 1 mA, and other characteristics of our emitters are very promising for practical realization of coherent single-electron guns.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000598371500018	Publication Date	2020-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited		Open Access	OpenAccess
	Notes	The work was supported by Russian Science Foundation (Project No. 19-72-10067).			Approved	Most recent IF: 6.337
	Call Number	EMAT @ emat @c:irua:175013			Serial	6670
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	Author	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
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	Author	Veronesi, S.; Pfusterschmied, G.; Fabbri, F.; Leitgeb, M.; Arif, O.; Esteban, D.A.; Bals, S.; Schmid, U.; Heun, S.
	Title	3D arrangement of epitaxial graphene conformally grown on porousified crystalline SiC			Type	A1 Journal article
	Year	2022	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	189	Issue		Pages	210-218
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000760358800008	Publication Date	2021-12-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.9	Times cited	3	Open Access	OpenAccess
	Notes	Horizon 2020; European Commission; Horizon 2020 Framework Programme; European Research Council, 128 731 019 ; European Research Council, REALNANO 815 128 ; sygmaSB			Approved	Most recent IF: 10.9
	Call Number	EMAT @ emat @c:irua:186583			Serial	6952
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	Author	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	Nistor, L.; Teodorescu, V.; Ghica, C.; van Landuyt, J.; Dinca, G.; Georgeoni, P.
	Title	The influence of the h-BN morphology and structure on the c-BN growth			Type	A1 Journal article
	Year	2001	Publication	Diamond and related materials T2 – 11th European Conference on Diamond, Diamond-like Materials, Carbon, Nanotubes, Nitrides and Silicon Carbide (Diamond 2000), SEP 03-08, 2000, OPORTO, PORTUGAL	Abbreviated Journal	Diam Relat Mater
	Volume	10	Issue	3-7	Pages	1352-1356
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The morphology and structure of hexagonal graphitic BN (h-BN) powders with graphitization indices GI <5, used as precursors for the synthesis of cubic BN (c-BN) crystals, has been investigated by transmission electron microscopy in diffraction contrast and high resolution. We show that besides the GI, which is a general parameter for controlling the structural quality of h-EN ponders, some other microstructural features strongly influence the synthesis of c-BN. In our opinion, the high reactivity of some h-BN powders results from the presence of some nucleation centers for c-BN, observed at the edges of the h-BN particles. They are formed by a rearrangement of the graphitic (0002) planes by bending back, joining in pairs and forming locally nanoarches (half nanotubes). In these particular places, the nature of bonding locally turns towards sp(3), as in the case of c-BN, (C) 2001 Elsevier Science B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000168730600206	Publication Date	2002-10-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 2.561; 2001 IF: 1.902
	Call Number	UA @ lucian @ c:irua:103421			Serial	3586
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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	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	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	Verberck, B.; Michel, K.H.; Nikolaev, A.V.
	Title	The C₆₀ molecules in (C₆₀)_N@SWCNT peapods: crystal field, intermolecular interactions and dynamics			Type	A1 Journal article
	Year	2006	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	14	Issue	2/3	Pages	171-178
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000238762900006	Publication Date	2006-06-08
	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	10	Open Access
	Notes				Approved	Most recent IF: 1.35; 2006 IF: 0.462
	Call Number	UA @ lucian @ c:irua:60025			Serial	3518
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	Author	Verberck, B.; Nikolaev, A.V.; Michel, K.H.
	Title	Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC₆₀			Type	A1 Journal article
	Year	2004	Publication	Fullerenes, nanotubes, and carbon nanostructures T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA	Abbreviated Journal	Fuller Nanotub Car N
	Volume	12	Issue	1-2	Pages	243-252
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000220551600040	Publication Date	2004-03-15
	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
	Impact Factor	1.35	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.35; 2004 IF: 1.117
	Call Number	UA @ lucian @ c:irua:103259			Serial	3607
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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	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	Filippousi, M.; Turner, S.; Katsikini, M.; Pinakidou, F.; Zamboulis, D.; Pavlidou, E.; Van Tendeloo, G.
	Title	Direct observation and structural characterization of natural and metal ion-exchanged HEU-type zeolites			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	210	Issue	210	Pages	185-193
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The atomic structure of natural HEU-type zeolite and two ion-exchanged variants of the zeolite, Ag+ (Ag-HEU) and Zn2+ (Zn-HEU) ion exchanged HEU-type zeolites, are investigated using advanced transmission electron microscopy techniques in combination with X-ray powder diffraction and X-ray absorption fine structure measurements. In both ion-exchanged materials, loading of the natural HEU zeolite is confirmed. Using low-voltage, aberration-corrected transmission electron microscopy at low-dose conditions, the local crystal structure of natural HEU-type zeolite is determined and the interaction of the ion-exchanged natural zeolites with the Ag+ and Zn2+ ions is studied. In the case of Ag-HEU, the presence of Ag+ ions and clusters at extra-framework sites as well as Ag nanoparticles has been confirmed. The Ag nanoparticles are preferentially positioned at the zeolite surface. For Zn-HEU, no large Zn(O) nanopartides are present, instead, the HEU channels are evidenced to be decorated by small Zn(O) clusters. (c) 2015 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000353733300024	Publication Date	2015-02-13
	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	5	Open Access
	Notes	246791 Countatoms; Iap-Pai; Fwo			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:126006			Serial	715
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	Author	van Oers, C.J.; Stevens, W.J.J.; Bruijn, E.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Meynen, V.; Cool, P.
	Title	Formation of a combined micro- and mesoporous material using zeolite Beta nanoparticles			Type	A1 Journal article
	Year	2009	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	120	Issue	1/2	Pages	29-34
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Composite micro- and mesoporous materials are synthesized using zeolite Beta nanoparticles without the need for a structure directing agent to form the mesopores. This leads to important ecological and economical advantages. The influence of the way of cooling the aged nanoparticles solution on the formation of the composite materials has been studied. The materials have been characterized towards porosity by N2-sorption, towards zeolitic properties by TGA, DRIFT, XRD and TEM, towards aluminium content by EPMA. All prepared structures possess zeolitic properties. However, the method of cooling down of the aged seeds leads to differences in the porosity and intensity of the zeolitic characteristics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000264619200006	Publication Date	2008-09-12
	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	42	Open Access
	Notes	Crp; Sfr Ua			Approved	Most recent IF: 3.615; 2009 IF: 2.652
	Call Number	UA @ lucian @ c:irua:74950			Serial	1254
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