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Author Neek-Amal, M.; Beheshtian, J.; Shayeganfar, F.; Singh, S.K.; Los, J.H.; Peeters, F.M.
Title Spiral graphone and one-sided fluorographene nanoribbons Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 87 Issue 7 Pages 075448-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The instability of a free-standing one-sided hydrogenated/fluorinated graphene nanoribbon, i.e., graphone/fluorographene, is studied using ab initio, semiempirical, and large-scale molecular dynamics simulations. Free-standing semi-infinite armchairlike hydrogenated/fluorinated graphene (AC-GH/AC-GF) and boatlike hydrogenated/fluorinated graphene (B-GH/B-GF) (nanoribbons which are periodic along the zigzag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GH and B-GF are energetically more favorable than spiral AC-GH and AC-GF which is opposite to the double-sided flat hydrogenated/fluorinated graphene, i.e., graphane/fluorographene. We found that the packed, spiral structures exhibit an unexpected localized highest occupied molecular orbital and lowest occupied molecular orbital at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least T = 1000 K within our simulation time of 1 ns. DOI: 10.1103/PhysRevB.87.075448
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000315481800005 Publication Date 2013-02-27
Series Editor Series Title 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 14 Open Access
Notes ; We thank A. Sadeghi, M. R. Ejtehadi, and J. Amini for their useful comments. This work is supported by the ESF EuroGRAPHENE project CONGRAN and the Flemish Science Foundation (FWO-Vl). M.N.-A. is supported by a EU-Marie Curie IIF fellowship program Grant No. 299855. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:107654 Serial 3106
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Author Singh, S.K.; Srinivasan, S.G.; Neek-Amal, M.; Costamagna, S.; van Duin, A.C.T.; Peeters, F.M.
Title Thermal properties of fluorinated graphene Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 87 Issue 10 Pages 104114-104116
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Large-scale atomistic simulations using the reactive force field approach are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A set of parameters for the reactive force field potential optimized to reproduce key quantum mechanical properties of relevant carbon-fluorine cluster systems are presented. Molecular dynamics simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene, graphane and a sheet of boron nitride. The mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures show that FG is an unrippled system in contrast to the thermal rippling behavior of graphene. The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along armchair and zigzag directions, respectively. DOI: 10.1103/PhysRevB.87.104114
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000316933500002 Publication Date 2013-03-29
Series Editor Series Title 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 80 Open Access
Notes ; M.N.-A. is supported by the EU-Marie Curie IIF postdoc Fellowship/299855. This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. S. G. S. and A.C.T.vD. acknowledge support by the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-10-1-0563. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108495 Serial 3629
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Author Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M.
Title Thermomechanical properties of a single hexagonal boron nitride sheet Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 87 Issue 18 Pages 184106-184107
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean-square height fluctuations < h(2)> and the height-height correlation function H(q) we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN (i) is about 16% smaller than the one of GE at room temperature (300 K), and (ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal-expansion coefficient, and Gruneisen parameter are estimated to be 25.2 J mol(-1) K-1, 7.2 x 10(-6) K-1, and 0.89, respectively.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000318653800001 Publication Date 2013-05-08
Series Editor Series Title 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 80 Open Access
Notes ; We thank K. H. Michel and D. A. Kirilenko for their useful comments on the manuscript. M. N.-A. was supported by EU-Marie Curie IIF Postdoctorate Fellowship No. 299855. S. Costamagna was supported by the Belgian Science Foundation (BELSPO). This work was supported by the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem program of the Flemish Government. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:109010 Serial 3638
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Author Neek-Amal, M.; Covaci, L.; Shakouri, K.; Peeters, F.M.
Title Electronic structure of a hexagonal graphene flake subjected to triaxial stress Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 88 Issue 11 Pages 115428
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zigzag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that (i) the pseudomagnetic field in strained graphene flakes is not uniform neither in the center nor at the edge of zigzag terminated flakes, (ii) the pseudomagnetic field is almost zero in the center of armchair terminated flakes but increases dramatically near the edges, (iii) the pseudomagnetic field increases linearly with strain, for strains lower than 15% but increases nonlinearly beyond it, (iv) the local density of states in the center of the zigzag hexagon exhibits pseudo-Landau levels with broken sublattice symmetry in the zeroth pseudo-Landau level, and in addition there is a shift in the Dirac cone due to strain induced scalar potentials, and (v) there is size effect in pseudomagnetic field. This study provides a realistic model of the electronic properties of inhomogeneously strained graphene where the relaxation of the atomic positions is correctly included together with strain induced modifications of the hopping terms up to next-nearest neighbors.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000324690400008 Publication Date 2013-09-24
Series Editor Series Title 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 46 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 Funding of the Flemish government. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:111168 Serial 1011
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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 (up) 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
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000332226200002 Publication Date 2014-01-24
Series Editor Series Title 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 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
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Author Neek-Amal, M.; Xu, P.; Qi, D.; Thibado, P.M.; Nyakiti, L.O.; Wheeler, V.D.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Peeters, F.M.
Title Membrane amplitude and triaxial stress in twisted bilayer graphene deciphered using first-principles directed elasticity theory and scanning tunneling microscopy Type A1 Journal article
Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 90 Issue 6 Pages 064101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Twisted graphene layers produce a moire pattern (MP) structure with a predetermined wavelength for a given twist angle. However, predicting the membrane corrugation amplitude for any angle other than pure AB-stacked or AA-stacked graphene is impossible using first-principles density functional theory (DFT) due to the large supercell. Here, within elasticity theory, we define the MP structure as the minimum-energy configuration, thereby leaving the height amplitude as the only unknown parameter. The latter is determined from DFT calculations for AB-and AA-stacked bilayer graphene in order to eliminate all fitting parameters. Excellent agreement with scanning tunneling microscopy results across multiple substrates is reported as a function of twist angle.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000339995800001 Publication Date 2014-08-01
Series Editor Series Title 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 12 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 No. 299855. 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. L.O.N. acknowledges the support of the American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the US Naval Research Laboratory is supported by the Office of Naval Research. ; Approved Most recent IF: 3.836; 2014 IF: 3.736
Call Number UA @ lucian @ c:irua:118774 Serial 1991
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Author Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.
Title Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study Type A1 Journal article
Year 2015 Publication Physical review: B: condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 91 Issue 91 Pages 045413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient.
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Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000348762200011 Publication Date 2015-01-12
Series Editor Series Title 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 21 Open Access
Notes ; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:123866 Serial 1377
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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 (up) 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
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000347921300001 Publication Date 2015-01-05
Series Editor Series Title 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
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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 (up) 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
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000349125800002 Publication Date 2015-01-08
Series Editor Series Title 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 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
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Author Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M.
Title AA-stacked bilayer square ice between graphene layers Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume (up) 92 Issue 92 Pages 245428
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000366731800004 Publication Date 2015-12-17
Series Editor Series Title 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 was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:130203 Serial 4127
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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 (up) 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 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 (up) 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.
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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
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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 (up) 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.
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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 Shayeganfar, F.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M.
Title Monolayer alkali and transition-metal monoxides : MgO, CaO, MnO, and NiO Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal
Volume (up) 95 Issue 14 Pages 144109
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional crystals with strong interactions between layers has attracted increasing attention in recent years in a variety of fields. In particular, the growth of a single layer of oxide materials (e.g., MgO, CaO, NiO, and MnO) over metallic substrates were found to display different physical properties than their bulk. In this study, we report on the physical properties of a single layer of metallic oxide materials and compare their properties with their bulk and other two-dimensional (2D) crystals. We found that the planar structure of metallic monoxides are unstable whereas the buckled structures are thermodynamically stable. Also, the 2D-MnO and NiO exhibit different magnetic (ferromagnetic) and optical properties than their bulk, whereas band-gap energy and linear stiffness are found to be decreasing from NiO to MgO. Our findings provide insight into oxide thin-film technology applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000399792400001 Publication Date 2017-04-20
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 Times cited 21 Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:152654 Serial 8278
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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 (up) 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 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 (up) 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 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 (up) 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 (up) 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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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 (up) 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 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 (up) 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 (up) 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 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 (up) 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
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000560660400004 Publication Date 2020-08-11
Series Editor Series Title Abbreviated Series Title
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 25 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
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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 (up) 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 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 (up) 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 (up) 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 (up) 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 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 (up) 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 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 (up) 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
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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 (up) 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.; 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 (up) 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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