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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	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	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	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	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
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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	Ackerman, M.L.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.; Singh, S.
	Title	Anomalous dynamical behavior of freestanding graphene membranes			Type	A1 Journal article
	Year	2016	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	117	Issue	117	Pages	126801
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report subnanometer, high-bandwidth measurements of the out-of-plane (vertical) motion of atoms in freestanding graphene using scanning tunneling microscopy. By tracking the vertical position over a long time period, a 1000-fold increase in the ability to measure space-time dynamics of atomically thin membranes is achieved over the current state-of-the-art imaging technologies. We observe that the vertical motion of a graphene membrane exhibits rare long-scale excursions characterized by both anomalous mean-squared displacements and Cauchy-Lorentz power law jump distributions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000383171800010	Publication Date	2016-09-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	46	Open Access
	Notes	; The authors thank Theodore L. Einstein, Michael F. Shlesinger, and Woodrow L. Shew for their careful reading of the manuscript and insightful comments. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. P. M. T. was supported by the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. M.N.-A. was supported by Iran Science Elites Federation (ISEF) under Grant No. 11/66332. ;			Approved	Most recent IF: 8.462
	Call Number	UA @ lucian @ c:irua:137125			Serial	4347
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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
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000344132400009	Publication Date	2014-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	14	Open Access
	Notes	; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ;			Approved	Most recent IF: 6.337; 2014 IF: 6.196
	Call Number	UA @ lucian @ c:irua:121194			Serial	2221
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	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				Thesis
	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
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	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
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