Records |
Author |
Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M. |
Title |
Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap |
Type |
A1 Journal article |
Year |
2021 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
|
Issue |
|
Pages |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000737988100001 |
Publication Date |
2021-12-27 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.353 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 9.353 |
Call Number |
UA @ admin @ c:irua:184725 |
Serial |
6987 |
Permanent link to this record |
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Author |
Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. |
Title |
Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
Volume |
241 |
Issue |
|
Pages |
1-9 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001215960700001 |
Publication Date |
2024-04-23 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
Call Number |
UA @ admin @ c:irua:206005 |
Serial |
9179 |
Permanent link to this record |
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|
|
Author |
Neek-Amal, M.; Peeters, F.M. |
Title |
Linear reduction of stiffness and vibration frequencies in defected circular monolayer graphene |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
81 |
Issue |
23 |
Pages |
11 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000279336000001 |
Publication Date |
2010-06-29 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
44 |
Open Access |
|
Notes |
; Financial support was provided by the Hungarian Research Foundation (Contracts No. OTKA K68312, No. K77771, No. K73361, and No. F68726). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
Call Number |
UA @ lucian @ c:irua:83857 |
Serial |
1820 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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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 |
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|
|
Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
687 |
Issue |
|
Pages |
188-193 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000412453700030 |
Publication Date |
2017-09-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
Permanent link to this record |
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Author |
Zhou, K.-G.; Vasu, K.S.; Cherian, C.T.; Neek-Amal, M.; Zhang, J.C.; Ghorbanfekr-Kalashami, H.; Huang, K.; Marshall, O.P.; Kravets, V.G.; Abraham, J.; Su, Y.; Grigorenko, A.N.; Pratt, A.; Geim, A.K.; Peeters, F.M.; Novoselov, K.S.; Nair, R.R. |
Title |
Electrically controlled water permeation through graphene oxide membranes |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nature |
Abbreviated Journal |
Nature |
Volume |
559 |
Issue |
7713 |
Pages |
236-+ |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Controlled transport of water molecules through membranes and capillaries is important in areas as diverse as water purification and healthcare technologies(1-7). Previous attempts to control water permeation through membranes (mainly polymeric ones) have concentrated on modulating the structure of the membrane and the physicochemical properties of its surface by varying the pH, temperature or ionic strength(3,8). Electrical control over water transport is an attractive alternative; however, theory and simulations(9-14) have often yielded conflicting results, from freezing of water molecules to melting of ice(14-16) under an applied electric field. Here we report electrically controlled water permeation through micrometre-thick graphene oxide membranes(17-21). Such membranes have previously been shown to exhibit ultrafast permeation of water(17,22) and molecular sieving properties(18,21), with the potential for industrial-scale production. To achieve electrical control over water permeation, we create conductive filaments in the graphene oxide membranes via controllable electrical breakdown. The electric field that concentrates around these current-carrying filaments ionizes water molecules inside graphene capillaries within the graphene oxide membranes, which impedes water transport. We thus demonstrate precise control of water permeation, from ultrafast permeation to complete blocking. Our work opens up an avenue for developing smart membrane technologies for artificial biological systems, tissue engineering and filtration. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
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Wos |
000438240900052 |
Publication Date |
2018-07-05 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0028-0836 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
40.137 |
Times cited |
216 |
Open Access |
|
Notes |
; This work was supported by the Royal Society, Engineering and Physical Sciences Research Council, UK (EP/K016946/1, EP/N013670/1 and EP/P00119X/1), British Council (award reference number 279336045), European Research Council (contract 679689) and Lloyd's Register Foundation. We thank J. Waters for assisting with X-ray measurements and G. Yu for electrical measurements. ; |
Approved |
Most recent IF: 40.137 |
Call Number |
UA @ lucian @ c:irua:152420UA @ admin @ c:irua:152420 |
Serial |
5096 |
Permanent link to this record |
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Author |
Hu, S.; Gopinadhan, K.; Rakowski, A.; Neek-Amal, M.; Heine, T.; Grigorieva, I.V.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
Title |
Transport of hydrogen isotopes through interlayer spacing in van der Waals crystals |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nature nanotechnology |
Abbreviated Journal |
Nat Nanotechnol |
Volume |
13 |
Issue |
6 |
Pages |
468-+ |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Atoms start behaving as waves rather than classical particles if confined in spaces commensurate with their de Broglie wavelength. At room temperature this length is only about one angstrom even for the lightest atom, hydrogen. This restricts quantum-confinement phenomena for atomic species to the realm of very low temperatures(1-5). Here, we show that van der Waals gaps between atomic planes of layered crystals provide angstrom-size channels that make quantum confinement of protons apparent even at room temperature. Our transport measurements show that thermal protons experience a notably higher barrier than deuterons when entering van der Waals gaps in hexagonal boron nitride and molybdenum disulfide. This is attributed to the difference in the de Broglie wavelengths of the isotopes. Once inside the crystals, transport of both isotopes can be described by classical diffusion, albeit with unexpectedly fast rates comparable to that of protons in water. The demonstrated angstrom-size channels can be exploited for further studies of atomistic quantum confinement and, if the technology can be scaled up, for sieving hydrogen isotopes. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000434715700015 |
Publication Date |
2018-04-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1748-3387; 1748-3395 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
38.986 |
Times cited |
32 |
Open Access |
|
Notes |
; The authors acknowledge support from the Lloyd's Register Foundation, EPSRC – EP/N010345/1, the European Research Council ARTIMATTER project – ERC-2012-ADG and from Graphene Flagship. M.L.-H. acknowledges a Leverhulme Early Career Fellowship. ; |
Approved |
Most recent IF: 38.986 |
Call Number |
UA @ lucian @ c:irua:152014UA @ admin @ c:irua:152014 |
Serial |
5046 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000648729800057 |
Publication Date |
2021-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
11 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
Permanent link to this record |
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Author |
Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. |
Title |
Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
13 |
Issue |
2 |
Pages |
922-929 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610368100035 |
Publication Date |
2020-12-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
7 |
Open Access |
Not_Open_Access |
Notes |
; ; |
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ admin @ c:irua:176141 |
Serial |
6690 |
Permanent link to this record |
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|
Author |
Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. |
Title |
Large CO2 uptake on a monolayer of CaO |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
Volume |
5 |
Issue |
5 |
Pages |
2110-2114 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000395074300035 |
Publication Date |
2016-12-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.867 |
Times cited |
2 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 8.867 |
Call Number |
UA @ lucian @ c:irua:142034 |
Serial |
4556 |
Permanent link to this record |
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|
|
Author |
Michel, K.H.; Neek-Amal, M.; Peeters, F.M. |
Title |
Static flexural modes and piezoelectricity in 2D and layered crystals |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
Volume |
253 |
Issue |
253 |
Pages |
2311-2315 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000390339000002 |
Publication Date |
2016-10-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.674 |
Times cited |
5 |
Open Access |
|
Notes |
; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.674 |
Call Number |
UA @ lucian @ c:irua:140309 |
Serial |
4462 |
Permanent link to this record |
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|
|
Author |
Xu, P.; Dong, L.; Neek-Amal, M.; Ackerman, M.L.; Yu, J.; Barber, S.D.; Schoelz, J.K.; Qi, D.; Xu, F.; Thibado, P.M.; Peeters, F.M.; |
Title |
Self-organized platinum nanoparticles on freestanding graphene |
Type |
A1 Journal article |
Year |
2014 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
Volume |
8 |
Issue |
3 |
Pages |
2697-2703 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Freestanding graphene membranes were successfully functionalized with platinum nanoparticles (Pt NPs). High-resolution transmission electron microscopy revealed a homogeneous distribution of single-crystal Pt NPs that tend to exhibit a preferred orientation. Unexpectedly, the NPs were also found to be partially exposed to the vacuum with the top Pt surface raised above the graphene substrate, as deduced from atomic-scale scanning tunneling microscopy images and detailed molecular dynamics simulations. Local strain accumulation during the growth process is thought to be the origin of the NP self-organization. These findings are expected to shape future approaches in developing Pt NP catalysts for fuel cells as well as NP-functionalized graphene-based high-performance electronics. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000333539400085 |
Publication Date |
2014-02-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1936-0851;1936-086X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.942 |
Times cited |
38 |
Open Access |
|
Notes |
; M.N.A. acknowledges financial support by the EU-Marie Curie IIF postdoc Fellowship/299855. F.M.P. acknowledges financial support by the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. L.D. acknowledges financial support by the Taishan Overseas Scholar program (tshw20091005), the International Science & Technology Cooperation Program of China (2014DFA60150), the National Natural Science Foundation of China (51172113), the Shandong Natural Science Foundation (JQ201118), the Qingdao Municipal Science and Technology Commission (12-1-4-136-hz), and the National Science Foundation (DMR-0821159). P.M.T. is thankful for the financial support of the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. ; |
Approved |
Most recent IF: 13.942; 2014 IF: 12.881 |
Call Number |
UA @ lucian @ c:irua:116881 |
Serial |
2978 |
Permanent link to this record |
|
|
|
Author |
Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K. |
Title |
Commensurability Effects in Viscosity of Nanoconfined Water |
Type |
A1 Journal article |
Year |
2016 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
Volume |
10 |
Issue |
10 |
Pages |
3685-3692 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn defined by such microscopic properties as the friction between water and capillary surfaces and the viscosity of water. We show that the viscosity of water and, therefore, its flow rate are profoundly affected by the layered structure of confined water if the capillary size becomes less than 2 nm. To this end, we study the structure and dynamics of water confined between two parallel graphene layers using equilibrium molecular dynamics simulations. We find that the shear viscosity is not only greatly enhanced for subnanometer capillaries, but also exhibits large oscillations that originate from commensurability between the capillary size and the size of water molecules. Such oscillating behavior of viscosity and, consequently, the slip length should be taken into account in designing and studying graphene-based and similar membranes for desalination and filtration. |
Address |
School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom |
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
English |
Wos |
000372855400073 |
Publication Date |
2016-02-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.942 |
Times cited |
160 |
Open Access |
|
Notes |
; M.N.A. was support by Shahid Rajaee Teacher Training University under contract number 29605. ; |
Approved |
Most recent IF: 13.942 |
Call Number |
c:irua:133237 |
Serial |
4012 |
Permanent link to this record |
|
|
|
Author |
Xu, P.; Neek-Amal, M.; Barber, S.D.; Schoelz, J.K.; Ackerman, M.L.; Thibado, P.M.; Sadeghi, A.; Peeters, F.M. |
Title |
Unusual ultra-low-frequency fluctuations in freestanding graphene |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
Volume |
5 |
Issue |
|
Pages |
3720 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Intrinsic ripples in freestanding graphene have been exceedingly difficult to study. Individual ripple geometry was recently imaged using scanning tunnelling microscopy, but these measurements are limited to static configurations. Thermally-activated flexural phonon modes should generate dynamic changes in curvature. Here we show how to track the vertical movement of a one-square-angstrom region of freestanding graphene using scanning tunnelling microscopy, thereby allowing measurement of the out-of-plane time trajectory and fluctuations over long time periods. We also present a model from elasticity theory to explain the very-low-frequency oscillations. Unexpectedly, we sometimes detect a sudden colossal jump, which we interpret as due to mirror buckling. This innovative technique provides a much needed atomic-scale probe for the time-dependent behaviours of intrinsic ripples. The discovery of this novel progenitor represents a fundamental advance in the use of scanning tunnelling microscopy, which together with the application of a thermal load provides a low-frequency nano-resonator. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000335223200007 |
Publication Date |
2014-04-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
62 |
Open Access |
|
Notes |
; This work was financially supported, in part, by the Office of Naval Research under grant N00014-10-1-0181, the National Science Foundation under grant DMR-0855358, the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Euro-GRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 12.124; 2014 IF: 11.470 |
Call Number |
UA @ lucian @ c:irua:117201 |
Serial |
3819 |
Permanent link to this record |
|
|
|
Author |
Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M. |
Title |
Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils |
Type |
A1 Journal article |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
118 |
Issue |
8 |
Pages |
4460-4464 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000332188100069 |
Publication Date |
2014-01-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
16 |
Open Access |
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ; |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:128874 |
Serial |
4600 |
Permanent link to this record |
|
|
|
Author |
Su, Y.; Prestat, E.; Hu, C.; Puthiyapura, V.K.; Neek-Amal, M.; Xiao, H.; Huang, K.; Kravets, V.G.; Haigh, S.J.; Hardacre, C.; Peeters, F.M.; Nair, R.R. |
Title |
Self-limiting growth of two-dimensional palladium between graphene oxide layers |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
Volume |
19 |
Issue |
7 |
Pages |
4678-4683 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The ability of different materials to display self-limiting growth has recently attracted an enormous amount of attention because of the importance of nanoscale materials in applications for catalysis, energy conversion, (opto)-electronics, and so forth. Here, we show that the electrochemical deposition of palladium (Pd) between graphene oxide (GO) sheets result in the self-limiting growth of 5-nm-thick Pd nanosheets. The self-limiting growth is found to be a consequence of the strong interaction of Pd with the confining GO sheets, which results in the bulk growth of Pd being energetically unfavorable for larger thicknesses. Furthermore, we have successfully carried out liquid exfoliation of the resulting Pd-GO laminates to isolate Pd nanosheets and have demonstrated their high efficiency in continuous flow catalysis and electrocatalysis. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000475533900060 |
Publication Date |
2019-06-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.712 |
Times cited |
17 |
Open Access |
|
Notes |
; This work was supported by the Royal Society, Engineering and Physical Sciences Research Council, U.K. (EP/S019367/1, EP/P025021/1, EP/K016946/1, and EP/ P009050/1), Graphene Flagship, and European Research Council (contract 679689 and EvoluTEM). We thank Dr. Sheng Zheng and Dr. K. S. Vasu at the University of Manchester for assisting us with sample preparation and characterization. The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. V.K.P. and C.H. are grateful for the resources and support provided via membership in the UK Catalysis Hub Consortium and funding by EPSRC (Portfolio grants EP/K014706/2, EP/K014668/1, EP/K014854/1, EP/K014714/1, and EP/I019693/1). F.M.P. and M.N.-A. acknowledge the support from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 12.712 |
Call Number |
UA @ admin @ c:irua:161245 |
Serial |
5426 |
Permanent link to this record |
|
|
|
Author |
Neek-Amal, M.; Xu, P.; Schoelz, J.K.; Ackerman, M.L.; Barber, S.D.; Thibado, P.M.; Sadeghi, A.; Peeters, F.M. |
Title |
Thermal mirror buckling in freestanding graphene locally controlled by scanning tunnelling microscopy |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
Volume |
5 |
Issue |
|
Pages |
4962 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Knowledge of and control over the curvature of ripples in freestanding graphene are desirable for fabricating and designing flexible electronic devices, and recent progress in these pursuits has been achieved using several advanced techniques such as scanning tunnelling microscopy. The electrostatic forces induced through a bias voltage (or gate voltage) were used to manipulate the interaction of freestanding graphene with a tip (substrate). Such forces can cause large movements and sudden changes in curvature through mirror buckling. Here we explore an alternative mechanism, thermal load, to control the curvature of graphene. We demonstrate thermal mirror buckling of graphene by scanning tunnelling microscopy and large-scale molecular dynamic simulations. The negative thermal expansion coefficient of graphene is an essential ingredient in explaining the observed effects. This new control mechanism represents a fundamental advance in understanding the influence of temperature gradients on the dynamics of freestanding graphene and future applications with electro-thermal-mechanical nanodevices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000342984800018 |
Publication Date |
2014-09-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
36 |
Open Access |
|
Notes |
; Financial support for this study was provided, in part, by the Office of Naval Research under grant N00014-10-1-0181, the National Science Foundation under grant DMR-0855358, the EU-Marie Curie IIF postdoc Fellowship/299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. has also been supported partially by BOF project of University of Antwerp number 28033. ; |
Approved |
Most recent IF: 12.124; 2014 IF: 11.470 |
Call Number |
UA @ lucian @ c:irua:121121 |
Serial |
3628 |
Permanent link to this record |
|
|
|
Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
Title |
Indentation of graphene nano-bubbles |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
15 |
Pages |
5876-5883 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000776763000001 |
Publication Date |
2022-03-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number |
UA @ admin @ c:irua:187924 |
Serial |
7171 |
Permanent link to this record |
|
|
|
Author |
Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C. |
Title |
Breakdown of universal scaling for nanometer-sized bubbles in graphene |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
Volume |
21 |
Issue |
19 |
Pages |
8103-8110 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000709549100026 |
Publication Date |
2021-09-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.712 |
Times cited |
24 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 12.712 |
Call Number |
UA @ admin @ c:irua:184137 |
Serial |
6857 |
Permanent link to this record |
|
|
|
Author |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
Title |
Ionized water confined in graphene nanochannels |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
21 |
Issue |
18 |
Pages |
9285-9295 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000472922500028 |
Publication Date |
2019-03-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:161377 |
Serial |
5419 |
Permanent link to this record |
|
|
|
Author |
Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. |
Title |
Clogging and unclogging of hydrocarbon-contaminated nanochannels |
Type |
A1 Journal article |
Year |
2022 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
13 |
Issue |
49 |
Pages |
11454-11463 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000893147700001 |
Publication Date |
2022-12-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.7 |
Call Number |
UA @ admin @ c:irua:192815 |
Serial |
7263 |
Permanent link to this record |
|
|
|
Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000321236400041 |
Publication Date |
2013-06-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
|
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
Permanent link to this record |
|
|
|
Author |
de Aquino, B.R.H.; Neek-Amal, M.; Milošević, M.V. |
Title |
Unconventional two-dimensional vibrations of a decorated carbon nanotube under electric field : linking actuation to advanced sensing ability |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
7 |
Issue |
|
Pages |
13481 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We show that a carbon nanotube decorated with different types of charged metallic nanoparticles exhibits unusual two-dimensional vibrations when actuated by applied electric field. Such vibrations and diverse possible trajectories are not only fundamentally important but also have minimum two characteristic frequencies that can be directly linked back to the properties of the constituents in the considered nanoresonator. Namely, those frequencies and the maximal deflection during vibrations are very distinctively dependent on the geometry of the nanotube, the shape, element, mass and charge of the nanoparticle, and are vastly tunable by the applied electric field, revealing the unique sensing ability of devices made of molecular filaments and metallic nanoparticles. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000413188600005 |
Publication Date |
2017-10-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation – Flanders (FWO) and Shahid Rajaee Teacher Training University. ; |
Approved |
Most recent IF: 4.259 |
Call Number |
UA @ lucian @ c:irua:146672 |
Serial |
4796 |
Permanent link to this record |
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|
|
Author |
Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M. |
Title |
Rippling, buckling, and melting of single- and multilayer MoS2 |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
014101 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
|
Wos |
000347921300001 |
Publication Date |
2015-01-05 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
40 |
Open Access |
|
Notes |
; This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:123834 |
Serial |
2909 |
Permanent link to this record |
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|
Author |
Sadeghi, A.; Neek-Amal, M.; Berdiyorov, G.R.; Peeters, F.M. |
Title |
Diffusion of fluorine on and between graphene layers |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
014304 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000349125800002 |
Publication Date |
2015-01-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:132561 |
Serial |
4161 |
Permanent link to this record |
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Author |
Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M. |
Title |
Dependence of the shape of graphene nanobubbles on trapped substance |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
Volume |
8 |
Issue |
8 |
Pages |
15844 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000403417500001 |
Publication Date |
2017-06-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
44 |
Open Access |
|
Notes |
We acknowledge fruitful discussion with Irina Grigorieva and Andre K. Geim. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program, the Royal Society and the Engineering and Physical Sciences Research Council, UK (EP/K016946/1). M.N.-A. was supported by Iran National Science Foundation (INSF). |
Approved |
Most recent IF: 12.124 |
Call Number |
CMT @ cmt @ c:irua:144189 |
Serial |
4580 |
Permanent link to this record |
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|
Author |
Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. |
Title |
Out-of-plane permittivity of confined water |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
Volume |
102 |
Issue |
2 |
Pages |
022803 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)]. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000560660400004 |
Publication Date |
2020-08-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited |
38 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:171157 |
Serial |
6574 |
Permanent link to this record |
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Author |
Berdiyorov, G.R.; Neek-Amal, M.; Peeters, F.M.; van Duin, A.C.T. |
Title |
Stabilized silicene within bilayer graphene : a proposal based on molecular dynamics and density-functional tight-binding calculations |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
89 |
Issue |
2 |
Pages |
024107-6 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Freestanding silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicenelike structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to freestanding silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density-functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000332226200002 |
Publication Date |
2014-01-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
43 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. was supported by the EU-Marie Curie IIF postdoc Fellowship/299855. One of us (F. M. P.) acknowledges discussions with Professor Hongjun Gao. G. R. B acknowledges the support of the King Fahd University of Petroleum and Minerals, Saudi Arabia, under the TPRG131-CS-15 DSR project. A.C.T.vD acknowledges funding from AFOSR Grants No. FA9550-10-1-0563 and No. FA9550-11-1-0158. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:115829 |
Serial |
3140 |
Permanent link to this record |
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Author |
Peymanirad, F.; Singh, S.K.; Ghorbanfekr-Kalashami, H.; Novoselov, K.S.; Peeters, F.M.; Neek-Amal, M. |
Title |
Thermal activated rotation of graphene flake on graphene |
Type |
A1 Journal article |
Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
4 |
Issue |
2 |
Pages |
025015 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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Language |
|
Wos |
000424399600005 |
Publication Date |
2017-02-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
16 |
Open Access |
|
Notes |
; We would like to acknowledge Annalisa Fasolino and MM van Wijk for providing us with the implemented parameters of REBO-KC [5] in LAMMPS. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:149364 |
Serial |
4984 |
Permanent link to this record |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000955986000006 |
Publication Date |
2023-03-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.4; 2023 IF: 2.366 |
Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
Permanent link to this record |