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Author  |
Nascimento, J.S.; da Costa, D.R.; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr. |
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Title |
Magnetic properties of bilayer graphene quantum dots in the presence of uniaxial strain |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
96 |
Issue |
11 |
Pages |
115428 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding approach coupled with mean-field Hubbard model, we theoretically study the effect of mechanical deformations on the magnetic properties of bilayer graphene (BLG) quantum dots (QDs). Results are obtained for AA-and AB(Bernal)-stacked BLG QDs, considering different geometries (hexagonal, triangular and square shapes) and edge types (armchair and zigzag edges). In the absence of strain, our results show that (i) the magnetization is affected by taking different dot sizes only for hexagonal BLG QDs with zigzag edges, exhibiting different critical Hubbard interactions, and (ii) the magnetization does not depend on the interlayer hopping energies, except for the geometries with zigzag edges and AA stacking. In the presence of in-plane and uniaxial strain, for all geometries we obtain two different magnetization regimes depending on the applied strain amplitude. The appearance of such different regimes is due to the breaking of layer and sublattice symmetries in BLG QDs. |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
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Language |
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Wos |
000411077400008 |
Publication Date |
2017-09-18 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
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Notes |
; This work was financially supported by CNPq, FUNCAP, CAPES Foundation, the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:146751 |
Serial |
4788 |
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Author |
Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. |
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Title |
Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
21 |
Pages |
12226-12232 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting. |
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Wos |
000651904600001 |
Publication Date |
2021-04-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:178378 |
Serial |
7041 |
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Author |
Nasirpouri, F.; Engbarth, M.A.; Bending, S.J.; Peter, L.M.; Knittel, A.; Fangohr, H.; Milošević, M.V. |
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Title |
Three-dimensional ferromagnetic architectures with multiple metastable states |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
98 |
Issue |
22 |
Pages |
222506,1-222506,3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We demonstrate controllable dual-bath electrodeposition of nickel on architecture-tunable three-dimensional (3D) silver microcrystals. Magnetic hysteresis loops of individual highly faceted Ag-Ni core-shell elements reveal magnetization reversal that comprises multiple sharp steps corresponding to different stable magnetic states. Finite-element micromagnetic simulations on smaller systems show several jumps during magnetization reversal which correspond to transitions between different magnetic vortex states. Structures of this type could be realizations of an advanced magnetic data storage architecture whereby each element represents one multibit, storing a combination of several conventional bits depending on the overall number of possible magnetic states associated with the 3D core-shell shape. |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000291405700044 |
Publication Date |
2011-06-03 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by EPSRC in the U.K. under Grant Nos. EP/E039944/1 and EP/E040063/1, DYNAMAG project (EU FP7/2007-2013 Grant No. 233552), and FWO-Vlaanderen. ; |
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
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Call Number |
UA @ lucian @ c:irua:90008 |
Serial |
3652 |
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Author |
Nasr Esfahani, D. |
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Title |
Strongly correlated electronic systems : influence of electric field and doping |
Type |
Doctoral thesis |
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Year |
2014 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Publisher |
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Place of Publication |
Antwerpen |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:118557 |
Serial |
3186 |
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Author |
Nasr Esfahani, D.; Covaci, L.; Peeters, F.M. |
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Title |
Electric-field-induced shift of the Mott metal-insulator transition in thin films |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
8 |
Pages |
085110-085110,8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The ground-state properties of a paramagnetic Mott insulator at half-filling are investigated in the presence of an external electric field using the inhomogeneous Gutzwiller approximation for a single-band Hubbard model in a slab geometry. We find that the metal-insulator transition is shifted toward higher Hubbard repulsions by applying an electric field perpendicular to the slab. The main reason is the accumulation of charges near the surface. The spatial distribution of site-dependent quasiparticle weight shows that it is maximal in a few layers beneath the surface, while the central sites where the field is screened have a very low quasiparticle weight. Our results show that above a critical-field value, states near the surface will be metallic, while the bulk quasiparticle weight is extremely suppressed but never vanishing, even for large Hubbard repulsions above the bulk zero-field critical value. Below the critical-field value, our results hint toward an insulating state in which the electric field is totally screened and the slab is again at half-filling. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000300240100002 |
Publication Date |
2012-02-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:97208 |
Serial |
884 |
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Author |
Nasr Esfahani, D.; Covaci, L.; Peeters, F.M. |
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Title |
Surface correlation effects in two-band strongly correlated slabs |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
26 |
Issue |
7 |
Pages |
075601-75609 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials. |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000330719500009 |
Publication Date |
2014-01-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. One of us (LC) is a postdoctoral fellow of the FWO-Vl. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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Call Number |
UA @ lucian @ c:irua:115723 |
Serial |
3395 |
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Author |
Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. |
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Title |
Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
23 |
Issue |
30 |
Pages |
16417-16422 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000677722700001 |
Publication Date |
2021-07-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.123 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:180385 |
Serial |
7022 |
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Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
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Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Corporate Author |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000321236400041 |
Publication Date |
2013-06-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
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Author |
Neek-Amal, M.; Beheshtian, J.; Shayeganfar, F.; Singh, S.K.; Los, J.H.; Peeters, F.M. |
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Title |
Spiral graphone and one-sided fluorographene nanoribbons |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
7 |
Pages |
075448-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Place of Publication |
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Language |
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Wos |
000315481800005 |
Publication Date |
2013-02-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:107654 |
Serial |
3106 |
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Author |
Neek-Amal, M.; Covaci, L.; Peeters, F.M. |
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Title |
Nanoengineered nonuniform strain in graphene using nanopillars |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
86 |
Issue |
4 |
Pages |
041405 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recent experiments showed that nonuniform strain can be produced by depositing graphene over pillars. We employed atomistic calculations to study the nonuniform strain and the induced pseudomagnetic field in graphene on top of nanopillars. By decreasing the distance between the nanopillars a complex distribution for the pseudomagnetic field can be generated. Furthermore, we performed tight-binding calculations of the local density of states (LDOS) by using the relaxed graphene configuration obtained from atomistic calculations. We find that the quasiparticle LDOS are strongly modified near the pillars, both at low energies showing sublattice polarization and at high energies showing shifts of the van Hove singularity. Our study shows that changing the specific pattern of the nanopillars allows us to create a desired shape of the pseudomagnetic field profile while the LDOS maps provide an input for experimental verification by scanning tunneling microscopy. |
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Corporate Author |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000306313900001 |
Publication Date |
2012-07-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
51 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1) and the EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:100765 |
Serial |
2255 |
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Author |
Neek-Amal, M.; Covaci, L.; Shakouri, K.; Peeters, F.M. |
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Title |
Electronic structure of a hexagonal graphene flake subjected to triaxial stress |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
11 |
Pages |
115428 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000324690400008 |
Publication Date |
2013-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
46 |
Open Access |
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:111168 |
Serial |
1011 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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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 |
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| |
Volume |
23 |
Issue |
4 |
Pages |
045002-045002,8 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000286142800003 |
Publication Date |
2010-12-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:88043 |
Serial |
259 |
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| Permanent link to this record |
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| |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Defected graphene nanoribbons under axial compression |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
97 |
Issue |
15 |
Pages |
153118,1-153118,3 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000283216900069 |
Publication Date |
2010-10-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
43 |
Open Access |
|
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:85789 |
Serial |
624 |
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| Permanent link to this record |
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| |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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| |
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 |
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| |
Volume |
100 |
Issue |
10 |
Pages |
101905-101905,4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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] |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000301655500021 |
Publication Date |
2012-03-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
18 |
Open Access |
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:97794 |
Serial |
809 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Graphene nanoribbons subjected to axial stress |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
82 |
Issue |
8 |
Pages |
085432-085432,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomistic simulations are used to study the bending of rectangular graphene nanoribbons subjected to axial stress both for free boundary and supported boundary conditions. The shapes of the deformations of the buckled graphene nanoribbons, for small values of the stress, are sine waves where the number of nodal lines depend on the longitudinal size of the system and the applied boundary condition. The buckling strain for the supported boundary condition is found to be independent of the longitudinal size and estimated to be 0.86%. From a calculation of the free energy at finite temperature we find that the equilibrium projected two-dimensional area of the graphene nanoribbon is less than the area of a flat sheet. At the optimum length the boundary strain for the supported boundary condition is 0.48%. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000281065100007 |
Publication Date |
2010-08-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
92 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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| |
Call Number |
UA @ lucian @ c:irua:84583 |
Serial |
1373 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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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 |
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| |
Volume |
104 |
Issue |
4 |
Pages |
041909-4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000331209900028 |
Publication Date |
2014-01-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
61 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:115802 |
Serial |
1374 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Graphene on hexagonal lattice substrate : stress and pseudo-magnetic field |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
104 |
Issue |
17 |
Pages |
173106 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000336142500066 |
Publication Date |
2014-05-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
14 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:117724 |
Serial |
1375 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Lattice thermal properties of graphane : thermal contraction, roughness, and heat capacity |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
83 |
Issue |
23 |
Pages |
235437-235437,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using atomistic simulations, we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene, we found that (i) hydrogenated graphene has a larger thermal contraction, (ii) the roughness exponent at room temperature is smaller, i.e., ≃ 1.0 versus ≃ 1.2 for graphene, (iii) the wavelengths of the induced ripples in graphane cover a wide range corresponding to length scales in the range 30125 Å at room temperature, and (iv) the heat capacity of graphane is estimated to be 29.32±0.23 J/mol K, which is 14.8% larger than that for graphene, i.e., 24.98±0.14 J/mol K. Above 1500 K, we found that graphane buckles when its edges are supported in the x-y plane. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000292253400011 |
Publication Date |
2011-06-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
42 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgium Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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| |
Call Number |
UA @ lucian @ c:irua:90921 |
Serial |
1803 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Linear reduction of stiffness and vibration frequencies in defected circular monolayer graphene |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
81 |
Issue |
23 |
Pages |
11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000279336000001 |
Publication Date |
2010-06-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
44 |
Open Access |
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Notes |
; Financial support was provided by the Hungarian Research Foundation (Contracts No. OTKA K68312, No. K77771, No. K73361, and No. F68726). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:83857 |
Serial |
1820 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Nanoindentation of a circular sheet of bilayer graphene |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
81 |
Issue |
23 |
Pages |
235421,1-235421,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nanoindentation of bilayer graphene is studied using molecular-dynamics simulations. We compared our simulation results with those from elasticity theory as based on the nonlinear Föppl-Hencky equations with rigid boundary condition. The force-deflection values of bilayer graphene are compared to those of monolayer graphene. Youngs modulus of bilayer graphene is estimated to be 0.8 TPa which is close to the value for graphite. Moreover, an almost flat bilayer membrane at low temperature under central load has a 14% smaller Youngs modulus as compared to the one at room temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000278710800003 |
Publication Date |
2010-06-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
108 |
Open Access |
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Notes |
; We gratefully acknowledge comments from R. Asgari. M.N.-A. would like to thank the Universiteit of Antwerpen for its hospitality where part of this work was performed. This work was supported by the Flemish science foundation (FWO-V1) and the Belgium Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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| |
Call Number |
UA @ lucian @ c:irua:83093 |
Serial |
2259 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Strain-engineered graphene through a nanostructured substrate : 1 : deformations |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
85 |
Issue |
19 |
Pages |
195445-195445,11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one-dimensional and cubic barriers, spherical bubbles, Gaussian bumps, and Gaussian depressions are considered as support structures for graphene. The graphene-substrate interaction is governed by van der Waals forces and the profile of the graphene layer is determined by minimizing the energy using molecular dynamics simulations. Based on the obtained optimum configurations, we found that (i) for graphene placed over sinusoidally corrugated substrates with corrugation wavelengths longer than 2 nm, the graphene sheet follows the substrate pattern while for supported graphene it is always suspended across the peaks of the substrate, (ii) the conformation of graphene to the substrate topography is enhanced when increasing the energy parameter in the van der Waals model, (iii) the adhesion of graphene into the trenches depends on the width of the trench and on the graphene's orientation, i. e., in contrast to a small-width (3 nm) nanoribbon with armchair edges, the one with zigzag edges follows the substrate profile, (iv) atomic-scale graphene follows a Gaussian bump substrate but not the substrate with a Gaussian depression, and (v) the adhesion energy due to van der Waals interaction varies in the range [0.1-0.4] J/m(2). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000304394800012 |
Publication Date |
2012-05-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
62 |
Open Access |
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| |
Notes |
; We thank L. Covaci and S. Costamagna for valuable comments. We acknowledge M. Zarenia, M. R. Masir and D. Nasr for fruitful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl) and ESF EUROCORE program EuroGRAPHENE: CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:98942 |
Serial |
3166 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
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Title |
Strain-engineered graphene through a nanostructured substrate : 2 : pseudomagnetic fields |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
19 |
Pages |
195446-195446,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The strain-induced pseudomagnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. A step, an elongated trench, a one-dimensional barrier, a spherical bubble, a Gaussian bump, and a Gaussian depression are considered as support structures for graphene. From the obtained optimum configurations we found very strong induced pseudomagnetic fields which can reach up to similar to 1000 T due to the strain-induced deformations in the supported graphene. Different magnetic confinements with controllable geometries are found by tuning the pattern of the substrate. The resulting induced magnetic fields for graphene on top of a step, barrier, and trench are calculated. In contrast to the step and trench the middle part of graphene on top of a barrier has zero pseudomagnetic field. This study provides a theoretical background for designing magnetic structures in graphene by nanostructuring substrates. We found that altering the radial symmetry of the deformation changes the sixfold symmetry of the induced pseudomagnetic field. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000304394800013 |
Publication Date |
2012-05-23 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the ESF EUROCORE program EuroGRAPHENE: CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:98943 |
Serial |
3167 |
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| Permanent link to this record |
| |
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| |
|
Author |
Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K. |
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| |
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 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
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. |
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| |
Address |
School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom |
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| |
Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
English |
Wos |
000372855400073 |
Publication Date |
2016-02-16 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
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 |
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| |
Call Number |
c:irua:133237 |
Serial |
4012 |
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| Permanent link to this record |
| |
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| |
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Author |
Neek-Amal, M.; Rashidi, R.; Nair, R.R.; Neilson, D.; Peeters, F.M. |
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| |
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 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000461960100001 |
Publication Date |
2019-03-19 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
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 |
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| |
Call Number |
UA @ admin @ c:irua:158534 |
Serial |
5206 |
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| Permanent link to this record |
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| |
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Author |
Neek-Amal, M.; Sadeghi, A.; Berdiyorov, G.R.; Peeters, F.M. |
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| |
Title |
Realization of free-standing silicene using bilayer graphene |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
103 |
Issue |
26 |
Pages |
261904-4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
000329977400022 |
Publication Date |
2013-12-26 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
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| |
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
74 |
Open Access |
|
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:114849 |
Serial |
2837 |
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| Permanent link to this record |
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| |
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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. |
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| |
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 |
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| |
Volume |
90 |
Issue |
6 |
Pages |
064101 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000339995800001 |
Publication Date |
2014-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
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 |
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:118774 |
Serial |
1991 |
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| Permanent link to this record |
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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. |
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| |
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 |
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| |
Volume |
5 |
Issue |
|
Pages |
4962 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000342984800018 |
Publication Date |
2014-09-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.124 |
Times cited |
36 |
Open Access |
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| |
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 |
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| |
Call Number |
UA @ lucian @ c:irua:121121 |
Serial |
3628 |
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| Permanent link to this record |
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Author |
Neek-Amal, M; Peeters, F.M. |
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Title |
Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
155430 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000363294100005 |
Publication Date |
2015-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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| |
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; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:129448 |
Serial |
4221 |
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| Permanent link to this record |
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| |
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Author |
Neilson, D.; Perali, A.; Zarenia, M. |
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Title |
Many-body electron correlations in graphene |
Type |
P1 Proceeding |
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Year |
2016 |
Publication |
(mbt18) |
Abbreviated Journal |
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| |
Volume |
702 |
Issue |
702 |
Pages |
012008 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
The conduction electrons in graphene promise new opportunities to access the region of strong many-body electron-electron correlations. Extremely high quality, atomically flat two-dimensional electron sheets and quasi-one-dimensional electron nanoribbons with tuneable band gaps that can be switched on by gates, should exhibit new many-body phenomena that have long been predicted for the regions of phase space where the average Coulomb repulsions between electrons dominate over their Fermi energies. In electron nanoribbons a few nanometres wide etched in monolayers of graphene, the quantum size effects and the van Hove singularities in their density of states further act to enhance electron correlations. For graphene multilayers or nanoribbons in a double unit electron-hole geometry, it is possible for the many-body electron-hole correlations to be made strong enough to stabilise high-temperature electron- hole superfluidity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Iop publishing ltd |
Place of Publication |
Bristol |
Editor |
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| |
Language |
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Wos |
000389756000008 |
Publication Date |
2016-04-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
702 |
Series Issue |
|
Edition |
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| |
ISSN |
1742-6588; 1742-6596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
3 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:140268 |
Serial |
4455 |
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| Permanent link to this record |
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Author |
Nelissen, K.; Heytens, L.; Schweigert, V.A.; Peeters, F.M. |
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Title |
Reentrant melting of a classical two-dimensional binary cluster |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
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| |
Volume |
799 |
Issue |
|
Pages |
347-350 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A system of classical charged particles interacting through a dipole repulsive potential, which are confined in a two-dimensional hardwall trap, is studied. The cluster consists of 16 particles, together with 4 defect particles. The technique of Brownian dynamics is used to simulate experimental binary colloidal systems [1]. The melting properties and the reentrant behavior of the system, which was studied before for clusters of identical particles [2], are studied for the binary mixture. The defect particles, which have a smaller charge than the other particles, stabilize the cluster, melt at a higher value of the coupling parameter F as compared to the other particles and have a strong influence on the melting properties of the other particles. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0094-243x |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:94767 |
Serial |
2854 |
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| Permanent link to this record |
