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Author	Van Tendeloo, G.; Bernaerts, D.; Amelinckx, S.
Title	Reduced dimensionality in different forms of carbon			Type	P1 Proceeding
Year	1998	Publication	Fullerenes and carbon based materials	Abbreviated Journal
Volume		Issue		Pages	487-493
Keywords	P1 Proceeding; Electron microscopy for materials research (EMAT)
Abstract	Several TEM techniques are used to characterise the local structure of low dimensional forms of carbon. HREM is particularly useful to describe the defect structure of thin films of diamond or fullerenes and C-60-C-70 nanoclusters. A columnar form of graphite is analysed, mainly by electron diffraction which allowed us to propose a growth mechanism. Diffraction contrast dark field microscopy, in combination with electron diffraction, allows a detailed characterisation of carbon nanotubes; e.g. the chirality distribution of tubes in ropes of single wall tubes is studied by selected area electron diffraction. (C) 1998 Elsevier Science Ltd. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000079731900002	Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume	68	Series Issue		Edition
ISSN	0-444-20512-8	ISBN		Additional Links	UA library record; WoS full record;
Impact Factor		Times cited		Open Access
Notes				Approved	Most recent IF: NA
Call Number	UA @ lucian @ c:irua:104348			Serial	2850
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Author	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	Seftel, E.M.; Popovici, E.; Mertens, M.; de Witte, K.; Van Tendeloo, G.; Cool, P.; Vansant, E.F.
Title	Zn-Al layered double hydroxides: synthesis, characterization and photocatalytic application			Type	A1 Journal article
Year	2008	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
Volume	113	Issue	1/3	Pages	296-304
Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000257362100035	Publication Date	2007-12-05
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.615	Times cited	154	Open Access
Notes				Approved	Most recent IF: 3.615; 2008 IF: 2.555
Call Number	UA @ lucian @ c:irua:68281			Serial	3934
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Author	Li, L.; Kong, X.; Peeters, F.M.
Title	New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity			Type	A1 Journal article
Year	2019	Publication	Carbon	Abbreviated Journal	Carbon
Volume	141	Issue	141	Pages	712-718
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000450312600072	Publication Date	2018-10-01
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.337	Times cited	43	Open Access
Notes	; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ;			Approved	Most recent IF: 6.337
Call Number	UA @ admin @ c:irua:155364			Serial	5222
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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	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	43	Open Access
Notes	; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ;			Approved	Most recent IF: 10.9; 2020 IF: 6.337
Call Number	UA @ admin @ c:irua:173513			Serial	6577
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Author	Pandey, T.; Covaci, L.; Peeters, F.M.
Title	Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization			Type	A1 Journal article
Year	2021	Publication	Carbon	Abbreviated Journal	Carbon
Volume	171	Issue		Pages	551-559
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract	The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000598371500058	Publication Date	2020-09-17
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.337	Times cited	15	Open Access	OpenAccess
Notes	; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ;			Approved	Most recent IF: 6.337
Call Number	UA @ admin @ c:irua:175014			Serial	6700
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Author	Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M.
Title	Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide			Type	A1 Journal article
Year	2021	Publication	Carbon	Abbreviated Journal	Carbon
Volume	178	Issue		Pages	625-631
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000648729800057	Publication Date	2021-03-26
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.337	Times cited	11	Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 6.337
Call Number	UA @ admin @ c:irua:179033			Serial	7039
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Author	Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C.
Title	Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction			Type	A1 Journal article
Year	2023	Publication	Carbon	Abbreviated Journal
Volume	201	Issue		Pages	734-744
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000868911500004	Publication Date	2022-09-28
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	10.9	Times cited	3	Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 10.9; 2023 IF: 6.337
Call Number	UA @ admin @ c:irua:191516			Serial	7302
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Author	Cao, M.; Xiong, D.-B.; Tan, Z.; Ji, G.; Amin-Ahmadi, B.; Guo, Q.; Fan, G.; Guo, C.; Li, Z.; Zhang, D.
Title	Aligning graphene in bulk copper : nacre-inspired nanolaminated architecture coupled with in-situ processing for enhanced mechanical properties and high electrical conductivity			Type	A1 Journal article
Year	2017	Publication	Carbon	Abbreviated Journal
Volume	117	Issue		Pages	65-74
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	Methods used to strengthen metals generally also cause a pronounced decrease in ductility and electrical conductivity. In this work a bioinspired strategy is applied to surmount the dilemma. By assembling copper submicron flakes cladded with in-situ grown graphene, graphene/copper matrix composites with a nanolaminated architecture inspired by a natural nacre have been prepared. Owing to a combined effect-from the bioinspired nanolaminated architecture and improved interfacial bonding, a synergy has been achieved between mechanical strength and ductility as well as electrical conductivity in the graphene/copper matrix composites. With a low volume fraction of only 2.5% of graphene, the composite shows a yield strength and elastic modulus similar to 177% and similar to 25% higher than that of unreinforced copper matrix, respectively, while retains ductility and electrical conductivity comparable to that of pure copper. The bioinspired nanolaminated architecture enhances the efficiencies of two-dimensional (2D) graphene in mechanical strengthening and electrical conducting by aligning graphene to maximize performance for required loading and carrier transporting conditions, and toughens the composites by crack deflection. Meanwhile, in-situ growth of graphene is beneficial for improving interfacial bonding and structural quality of graphene. The strategy sheds light on the development of composites with good combined structural and functional properties. (C) 2017 Elsevier Ltd. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000400212100008	Publication Date	2017-02-27
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		Times cited		Open Access
Notes				Approved	no
Call Number	UA @ admin @ c:irua:152635			Serial	7435
Permanent link to this record



Author	Marazzi, E.; Ghojavand, A.; Pirard, J.; Petretto, G.; Charlier, J.-C.; Rignanese, G.-M.
Title	Modeling symmetric and defect-free carbon schwarzites into various zeolite templates			Type	A1 Journal article
Year	2023	Publication	Carbon	Abbreviated Journal
Volume	215	Issue		Pages	118385-118389
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001078649800001	Publication Date	2023-09-04
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	10.9	Times cited		Open Access
Notes				Approved	Most recent IF: 10.9; 2023 IF: 6.337
Call Number	UA @ admin @ c:irua:200314			Serial	9057
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Author	Gao, Y.-J.; Jin, H.; Esteban, D.A.; Weng, B.; Saha, R.A.; Yang, M.-Q.; Bals, S.; Steele, J.A.; Huang, H.; Roeffaers, M.B.J.
Title	3D-cavity-confined CsPbBr₃ quantum dots for visible-light-driven photocatalytic C(sp³)-H bond activation			Type	A1 Journal article
Year	2024	Publication	Carbon Energy	Abbreviated Journal
Volume		Issue		Pages	e559
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Metal halide perovskite (MHP) quantum dots (QDs) offer immense potential for several areas of photonics research due to their easy and low-cost fabrication and excellent optoelectronic properties. However, practical applications of MHP QDs are limited by their poor stability and, in particular, their tendency to aggregate. Here, we develop a two-step double-solvent strategy to grow and confine CsPbBr3 QDs within the three-dimensional (3D) cavities of a mesoporous SBA-16 silica scaffold (CsPbBr3@SBA-16). Strong confinement and separation of the MHP QDs lead to a relatively uniform size distribution, narrow luminescence, and good ambient stability over 2 months. In addition, the CsPbBr3@SBA-16 presents a high activity and stability for visible-light-driven photocatalytic toluene C(sp(3))-H bond activation to produce benzaldehyde with similar to 730 mu mol g(-1) h(-1) yield rate and near-unity selectivity. Similarly, the structural stability of CsPbBr3@SBA-16 QDs is superior to that of both pure CsPbBr3 QDs and those confined in MCM-41 with 1D channels.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001223583600001	Publication Date	2024-05-16
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2637-9368	ISBN		Additional Links	UA library record; WoS full record
Impact Factor		Times cited		Open Access
Notes				Approved	Most recent IF: NA
Call Number	UA @ admin @ c:irua:206000			Serial	9133
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