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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
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000390339000002	Publication Date	2016-10-21
	Series Editor		Series Title		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
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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
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000412453700030	Publication Date	2017-09-06
	Series Editor		Series Title		Abbreviated Series Title
	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
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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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403417500001	Publication Date	2017-06-16
	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	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
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	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
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	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
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	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	12	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
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	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	12	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.712
	Call Number	UA @ admin @ c:irua:184137			Serial	6857
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	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
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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
	Corporate Author				Thesis
	Publisher		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
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	Author	Seyed-Talebi, S.M.; Beheshtian, J.; Neek-Amal, M.
	Title	Doping effect on the adsorption of NH₃ molecule onto graphene quantum dot : from the physisorption to the chemisorption			Type	A1 Journal article
	Year	2013	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	114	Issue	12	Pages	124307-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The adsorption of ammonia molecule onto a graphene hexagonal flake, aluminum (Al) and boron (B) doped graphene flakes (graphene quantum dots, GQDs) are investigated using density functional theory. We found that NH3 molecule is absorbed to the hollow site through the physisorption mechanism without altering the electronic properties of GQD. However, the adsorption energy of NH3 molecule onto the Al- and B-doped GQDs increases with respect GQD resulting chemisorption. The adsorption of NH3 onto the Al-doped and B-doped GQDs makes graphene locally buckled, i.e., B-doped and Al-doped GQDs are not planar. The adsorption mechanism onto a GQD is different than that of graphene. This study reveals important features of the edge passivation and doping effects of the adsorption mechanism of external molecules onto the graphene quantum dots. (C) 2013 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000325391100057	Publication Date	2013-09-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	10	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF Fellowship/299855 for M.-N.A. ;			Approved	Most recent IF: 2.068; 2013 IF: 2.185
	Call Number	UA @ lucian @ c:irua:112201			Serial	750
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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
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000955986000006	Publication Date	2023-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0053	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.4	Times cited		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
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Buckled circular monolayer graphene : a graphene nano-bowl			Type	A1 Journal article
	Year	2011	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	23	Issue	4	Pages	045002-045002,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain (~0.4%) it buckles and bends into a new bowl-like shape. Young's modulus is calculated from the linear relation between stress and strain before the buckling threshold, which is in agreement with experimental results. The prediction of elasticity theory for the buckling threshold of a radially stressed plate is presented and its results are compared to the one of our atomistic simulation. The Jarzynski equality is used to estimate the difference between the free energy of the non-compressed states and the buckled states. From a calculation of the free energy we obtain the optimum radius for which the system feels the minimum boundary stress.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000286142800003	Publication Date	2010-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	27	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 2.649; 2011 IF: 2.546
	Call Number	UA @ lucian @ c:irua:88043			Serial	259
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	Author	Lajevardipour, A.; Neek-Amal, M.; Peeters, F.M.
	Title	Thermomechanical properties of graphene : valence force field model approach			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	17	Pages	175303-175303,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: (i) only for small strains (vertical bar epsilon vertical bar (sic) 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an out-of-plane term, and a term that provides repulsion against pi-pi misalignment; (iii) in compressing experiments the two latter terms increase rapidly, and beyond the buckling transition stretching and bending energies are found to be constant; (iv) from stretching-compressing simulations we calculated the Young's modulus at room temperature 350 +/- 3.15 N m(-1), which is in good agreement with experimental results (340 +/- 50 N m(-1)) and with ab initio results (322-353) N m(-1); (v) molar heat capacity is estimated to be 24.64 J mol(-1) K-1 which is comparable with the Dulong-Petit value, i. e. 24.94 J mol(-1) K-1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from height-height correlations at finite temperature; (vii) the used valence force field model results in a temperature independent bending modulus for graphene, and (viii) the Gruneisen parameter is estimated to be 0.64.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000303499700012	Publication Date	2012-04-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	29	Open Access
	Notes	; We acknowledge helpful comments by V Perebeinos, S Costamagna, A Fasolino and J H Los. This work was supported by the Flemish science foundation (FWO-Vl) and the Belgium Science Policy (IAP). ;			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:99123			Serial	3639
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	Author	Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M.
	Title	Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	154	Issue	11	Pages	114503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000629831900001	Publication Date	2021-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	9	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.965
	Call Number	UA @ admin @ c:irua:177579			Serial	6967
Permanent link to this record



	Author	Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
	Title	Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy			Type	A1 Journal article
	Year	2014	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	140	Issue	7	Pages	074304-74309
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000332039900020	Publication Date	2014-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;1089-7690;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	30	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoctoral 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. ;			Approved	Most recent IF: 2.965; 2014 IF: 2.952
	Call Number	UA @ lucian @ c:irua:115857			Serial	1002
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Defected graphene nanoribbons under axial compression			Type	A1 Journal article
	Year	2010	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	97	Issue	15	Pages	153118,1-153118,3
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The buckling of defected rectangular graphene nanoribbons when subjected to axial stress with supported boundary conditions is investigated using atomistic simulations. The buckling strain and mechanical stiffness of monolayer graphene decrease with the percentage of randomly distributed vacancies. The elasticity to plasticity transition in the stress-strain curve, at low percentage of vacancies, are found to be almost equal to the buckling strain thresholds and they decrease with increasing percentage of vacancies.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000283216900069	Publication Date	2010-10-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	43	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (WO-Vl) and the Belgian Science Policy (IAP) ;			Approved	Most recent IF: 3.411; 2010 IF: 3.841
	Call Number	UA @ lucian @ c:irua:85789			Serial	624
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Effect of grain boundary on the buckling of graphene nanoribbons			Type	A1 Journal article
	Year	2012	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	100	Issue	10	Pages	101905-101905,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000301655500021	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	18	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.411; 2012 IF: 3.794
	Call Number	UA @ lucian @ c:irua:97794			Serial	809
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	Author	Neek-Amal, M.; Sadeghi, A.; Berdiyorov, G.R.; Peeters, F.M.
	Title	Realization of free-standing silicene using bilayer graphene			Type	A1 Journal article
	Year	2013	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	103	Issue	26	Pages	261904-4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The available synthesized silicene-like structures have been only realized on metallic substrates which are very different from the standalone buckled silicene, e. g., the Dirac cone of silicene is destroyed due to lattice distortion and the interaction with the substrate. Using graphene bilayer as a scaffold, a route is proposed to synthesize silicene with electronic properties decoupled from the substrate. The buckled hexagonal arrangement of silicene between the graphene layers is found to be very similar to the theoretically predicted standalone buckled silicene which is only very weakly van der Waals coupled to the graphene layers with a graphite-like interlayer distance of 3.42 angstrom and without any lattice distortion. We found that these stacked layers are stable well above room temperature. (C) 2013 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000329977400022	Publication Date	2013-12-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	74	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. ;			Approved	Most recent IF: 3.411; 2013 IF: 3.515
	Call Number	UA @ lucian @ c:irua:114849			Serial	2837
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Graphene on boron-nitride : Moiré pattern in the van der Waals energy			Type	A1 Journal article
	Year	2014	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	104	Issue	4	Pages	041909-4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moire pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waals interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction. (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000331209900028	Publication Date	2014-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	61	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 postdoctoral Fellowship/299855. ;			Approved	Most recent IF: 3.411; 2014 IF: 3.302
	Call Number	UA @ lucian @ c:irua:115802			Serial	1374
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Graphene on hexagonal lattice substrate : stress and pseudo-magnetic field			Type	A1 Journal article
	Year	2014	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	104	Issue	17	Pages	173106
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Moire patterns in the pseudo-magnetic field and in the strain profile of graphene (GE) when put on top of a hexagonal lattice substrate are predicted from elasticity theory. The van der Waals interaction between GE and the substrate induces out-of-plane deformations in graphene which results in a strain field, and consequently in a pseudo-magnetic field. When the misorientation angle is about 0.5 degrees, a three-fold symmetric strain field is realized that results in a pseudo-magnetic field very similar to the one proposed by F. Guinea, M. I. Katsnelson, and A. K. Geim [Nature Phys. 6, 30 (2010)]. Our results show that the periodicity and length of the pseudo-magnetic field can be tuned in GE by changing the misorientation angle and substrate adhesion parameters and a considerable energy gap (23 meV) can be obtained due to out-of-plane deformation of graphene which is in the range of recent experimental measurements (20-30 meV). (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000336142500066	Publication Date	2014-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	14	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. ;			Approved	Most recent IF: 3.411; 2014 IF: 3.302
	Call Number	UA @ lucian @ c:irua:117724			Serial	1375
Permanent link to this record



	Author	Bafekry, A.; Neek-Amal, M.
	Title	Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	8	Pages	085417-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000515659700007	Publication Date	2020-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	24	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:167760			Serial	6640
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	Author	Bafekry, A.; Neek-Amal, M.; Peeters, F.M.
	Title	Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	16	Pages	165407-165408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000523630200012	Publication Date	2020-04-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	22	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:168560			Serial	6643
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	Author	Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M.
	Title	Optoelectronic properties of confined water in angstrom-scale slits			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	23	Pages	235406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000595856100004	Publication Date	2020-12-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access
	Notes	; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:175051			Serial	6695
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	Author	Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M.
	Title	Multiband flattening and linear Dirac band structure in graphene with impurities			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	107	Issue	7	Pages	075401-75408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000994364500006	Publication Date	2023-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:197431			Serial	8822
Permanent link to this record



	Author	Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M.
	Title	N-doped graphene : polarization effects and structural properties			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	174112
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000376245900002	Publication Date	2016-05-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	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 ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:134148			Serial	4212
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	Author	Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M.
	Title	Reversible structural transition in nanoconfined ice			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	064105
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393943300005	Publication Date	2017-02-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	23	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:141994			Serial	4558
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	Author	Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M.
	Title	Electric-field-induced structural changes in water confined between two graphene layers			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	4	Pages	045436
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000381485200005	Publication Date	2016-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	31	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144684			Serial	4649
Permanent link to this record



	Author	Ghorbanfekr-Kalashami, H.; Peeters, F.M.; Novoselov, K.S.; Neek-Amal, M.
	Title	Spatial design and control of graphene flake motion			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	6	Pages	060101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406860300001	Publication Date	2017-08-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. M.N.-A. was supported by Iran National Science Foundation (INSF). K.S.N. was supported by the EU Graphene Flagship Program, European Research Council Synergy Grant Hetero2D, the Royal Society, Engineering and Physical Research Council (UK), US Army Research Office. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145166			Serial	4724
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	Author	de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M.
	Title	Electrostrictive behavior of confined water subjected to GPa pressure			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	14	Pages	144111
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Water inside a nanocapillary exhibits unconventional structural and dynamical behavior due to its ordered structure. The confining walls, density, and lateral pressures control profoundly the microscopic structure of trapped water. Here we study the electrostriction of confined water subjected to pressures of the order of GPa for two different setups: (i) a graphene nanochannel containing a constant number of water molecules independent of the height of the channel, (ii) an open nanochannel where water molecules can be exchanged with those in a reservoir. For the former case, a square-rhombic structure of confined water is formed when the height of the channel is d = 6.5 angstrom having a density of rho = 1.42 g cm(-3). By increasing the height of the channel, a transition from a flat to a buckled state occurs, whereas the density rapidly decreases and reaches the bulk density for d congruent to 8.5 angstrom. When a perpendicular electric field is applied, the water structure and the lateral pressure change. For strong electric fields (similar to 1 V/angstrom), the square-rhombic structure is destroyed. For an open setup, a solid phase of confined water consisting of an imperfect square-rhombic structure is formed. By applying a perpendicular field, the density and phase of confined water change. However, the density and pressure inside the channel decrease as compared to the first setup. Our study is closely related to recent experiments on confined water, and it reveals the sensitivity of the microscopic structure of confined water to the size of the channel, the external electric field, and the experimental setup.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000430809300002	Publication Date	2018-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes	; This work was supported by the Fund for Scientific Research-Flanders (FWO-Vl) and the Methusalem programe. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:151574UA @ admin @ c:irua:151574			Serial	5023
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	Author	Neek-Amal, M.; Rashidi, R.; Nair, R.R.; Neilson, D.; Peeters, F.M.
	Title	Electric-field-induced emergent electrical connectivity in graphene oxide			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	11	Pages	115425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Understanding the appearance of local electrical connectivity in liquid filled layered graphene oxide subjected to an external electric field is important to design electrically controlled smart permeable devices and also to gain insight into the physics behind electrical effects on confined water permeation. Motivated by recent experiments [K. G. Zhou et al. Nature (London) 559, 236 (2018)], we introduce a new model with random percolating paths for electrical connectivity in micron thick water filled layered graphene oxide, which mimics parallel resistors connected across the top and bottom electrodes. We find that a strong nonuniform radial electric field of the order similar to 10-50 mV/nm can be induced between layers depending on the current flow through the formed conducting paths. The maxima of the induced fields are not necessarily close to the electrodes and may be localized in the middle region of the layered material. The emergence of electrical connectivity and the associated electrical effects have a strong influence on the surrounding fluid in terms of ionization and wetting which subsequently determines the permeation properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461960100001	Publication Date	2019-03-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:158534			Serial	5206
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