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Author |
de Aquino, B.R.H.; Neek-Amal, M.; Milošević, M.V. |
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Title |
Unconventional two-dimensional vibrations of a decorated carbon nanotube under electric field : linking actuation to advanced sensing ability |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
7 |
Issue |
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Pages |
13481 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We show that a carbon nanotube decorated with different types of charged metallic nanoparticles exhibits unusual two-dimensional vibrations when actuated by applied electric field. Such vibrations and diverse possible trajectories are not only fundamentally important but also have minimum two characteristic frequencies that can be directly linked back to the properties of the constituents in the considered nanoresonator. Namely, those frequencies and the maximal deflection during vibrations are very distinctively dependent on the geometry of the nanotube, the shape, element, mass and charge of the nanoparticle, and are vastly tunable by the applied electric field, revealing the unique sensing ability of devices made of molecular filaments and metallic nanoparticles. |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000413188600005 |
Publication Date |
2017-10-12 |
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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 |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Research Foundation – Flanders (FWO) and Shahid Rajaee Teacher Training University. ; |
Approved |
Most recent IF: 4.259 |
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Call Number |
UA @ lucian @ c:irua:146672 |
Serial |
4796 |
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Permanent link to this record |
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Author |
Peymanirad, F.; Singh, S.K.; Ghorbanfekr-Kalashami, H.; Novoselov, K.S.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Thermal activated rotation of graphene flake on graphene |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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Volume |
4 |
Issue |
2 |
Pages |
025015 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments. |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000424399600005 |
Publication Date |
2017-02-02 |
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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 |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
16 |
Open Access |
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Notes |
; We would like to acknowledge Annalisa Fasolino and MM van Wijk for providing us with the implemented parameters of REBO-KC [5] in LAMMPS. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation. ; |
Approved |
Most recent IF: 6.937 |
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Call Number |
UA @ lucian @ c:irua:149364 |
Serial |
4984 |
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Permanent link to this record |
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Author |
Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Electric-field-induced structural changes in water confined between two graphene layers |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
4 |
Pages |
045436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000381485200005 |
Publication Date |
2016-07-27 |
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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 |
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 |
31 |
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 |
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Call Number |
UA @ lucian @ c:irua:144684 |
Serial |
4649 |
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Permanent link to this record |
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Author |
Ghorbanfekr-Kalashami, H.; Peeters, F.M.; Novoselov, K.S.; Neek-Amal, M. |
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Title |
Spatial design and control of graphene flake motion |
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 |
6 |
Pages |
060101 |
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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 |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000406860300001 |
Publication Date |
2017-08-04 |
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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 |
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 |
3 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. M.N.-A. was supported by Iran National Science Foundation (INSF). K.S.N. was supported by the EU Graphene Flagship Program, European Research Council Synergy Grant Hetero2D, the Royal Society, Engineering and Physical Research Council (UK), US Army Research Office. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:145166 |
Serial |
4724 |
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Permanent link to this record |
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Author |
de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Electrostrictive behavior of confined water subjected to GPa pressure |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
14 |
Pages |
144111 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Water inside a nanocapillary exhibits unconventional structural and dynamical behavior due to its ordered structure. The confining walls, density, and lateral pressures control profoundly the microscopic structure of trapped water. Here we study the electrostriction of confined water subjected to pressures of the order of GPa for two different setups: (i) a graphene nanochannel containing a constant number of water molecules independent of the height of the channel, (ii) an open nanochannel where water molecules can be exchanged with those in a reservoir. For the former case, a square-rhombic structure of confined water is formed when the height of the channel is d = 6.5 angstrom having a density of rho = 1.42 g cm(-3). By increasing the height of the channel, a transition from a flat to a buckled state occurs, whereas the density rapidly decreases and reaches the bulk density for d congruent to 8.5 angstrom. When a perpendicular electric field is applied, the water structure and the lateral pressure change. For strong electric fields (similar to 1 V/angstrom), the square-rhombic structure is destroyed. For an open setup, a solid phase of confined water consisting of an imperfect square-rhombic structure is formed. By applying a perpendicular field, the density and phase of confined water change. However, the density and pressure inside the channel decrease as compared to the first setup. Our study is closely related to recent experiments on confined water, and it reveals the sensitivity of the microscopic structure of confined water to the size of the channel, the external electric field, and the experimental setup. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000430809300002 |
Publication Date |
2018-04-25 |
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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 |
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 |
6 |
Open Access |
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Notes |
; This work was supported by the Fund for Scientific Research-Flanders (FWO-Vl) and the Methusalem programe. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:151574UA @ admin @ c:irua:151574 |
Serial |
5023 |
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Permanent link to this record |
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Author |
Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Slippage dynamics of confined water in graphene oxide capillaries |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
2 |
Issue |
7 |
Pages |
074004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
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Language |
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Wos |
000439435200006 |
Publication Date |
2018-07-23 |
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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 |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409 |
Serial |
5128 |
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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 |
Defected graphene nanoribbons under axial compression |
Type |
A1 Journal article |
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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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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 |
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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 |
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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Author |
Seyed-Talebi, S.M.; Beheshtian, J.; Neek-Amal, M. |
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Title |
Doping effect on the adsorption of NH3 molecule onto graphene quantum dot : from the physisorption to the chemisorption |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
114 |
Issue |
12 |
Pages |
124307-7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption of ammonia molecule onto a graphene hexagonal flake, aluminum (Al) and boron (B) doped graphene flakes (graphene quantum dots, GQDs) are investigated using density functional theory. We found that NH3 molecule is absorbed to the hollow site through the physisorption mechanism without altering the electronic properties of GQD. However, the adsorption energy of NH3 molecule onto the Al- and B-doped GQDs increases with respect GQD resulting chemisorption. The adsorption of NH3 onto the Al-doped and B-doped GQDs makes graphene locally buckled, i.e., B-doped and Al-doped GQDs are not planar. The adsorption mechanism onto a GQD is different than that of graphene. This study reveals important features of the edge passivation and doping effects of the adsorption mechanism of external molecules onto the graphene quantum dots. (C) 2013 AIP Publishing LLC. |
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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 |
000325391100057 |
Publication Date |
2013-09-26 |
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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 |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the EU-Marie Curie IIF Fellowship/299855 for M.-N.A. ; |
Approved |
Most recent IF: 2.068; 2013 IF: 2.185 |
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Call Number |
UA @ lucian @ c:irua:112201 |
Serial |
750 |
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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 |
Effect of grain boundary on the buckling of graphene nanoribbons |
Type |
A1 Journal article |
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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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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 |
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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 |
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 on boron-nitride : Moiré pattern in the van der Waals energy |
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 |
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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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 |
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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 |
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 |
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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 |
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 |
|
|
Call Number |
UA @ lucian @ c:irua:117724 |
Serial |
1375 |
|
Permanent link to this record |
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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 |
|
|
Volume |
103 |
Issue |
26 |
Pages |
261904-4 |
|
|
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 |
|
Series Issue |
|
Edition |
|
|
|
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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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 |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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|
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 |
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|
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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Author |
Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M. |
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Title |
AA-stacked bilayer square ice between graphene layers |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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|
Volume |
92 |
Issue |
92 |
Pages |
245428 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice. |
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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 |
000366731800004 |
Publication Date |
2015-12-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
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 |
40 |
Open Access |
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|
Notes |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:130203 |
Serial |
4127 |
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Permanent link to this record |
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Author |
Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Dependence of the shape of graphene nanobubbles on trapped substance |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
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Volume |
8 |
Issue |
8 |
Pages |
15844 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles. |
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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 |
000403417500001 |
Publication Date |
2017-06-16 |
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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 |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
44 |
Open Access |
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Notes |
We acknowledge fruitful discussion with Irina Grigorieva and Andre K. Geim. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program, the Royal Society and the Engineering and Physical Sciences Research Council, UK (EP/K016946/1). M.N.-A. was supported by Iran National Science Foundation (INSF). |
Approved |
Most recent IF: 12.124 |
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Call Number |
CMT @ cmt @ c:irua:144189 |
Serial |
4580 |
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Permanent link to this record |
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Author |
Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C. |
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Title |
Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys. Rev. Lett. |
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Volume |
132 |
Issue |
18 |
Pages |
184001 |
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Keywords |
A1 Journal Article; CMT |
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Abstract |
Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic |
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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 |
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Publication Date |
2024-04-30 |
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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 |
0031-9007 |
ISBN |
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Additional Links |
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Impact Factor |
8.6 |
Times cited |
1 |
Open Access |
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|
Notes |
We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). |
Approved |
Most recent IF: 8.6; 2024 IF: 8.462 |
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Call Number |
UA @ lucian @ |
Serial |
9122 |
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Permanent link to this record |
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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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Address |
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Corporate Author |
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Thesis |
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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 |
|
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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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 |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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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 |
|
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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Author |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
140 |
Issue |
7 |
Pages |
074304-74309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. |
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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, N.Y. |
Editor |
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Language |
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Wos |
000332039900020 |
Publication Date |
2014-02-20 |
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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 |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
30 |
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 Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
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Call Number |
UA @ lucian @ c:irua:115857 |
Serial |
1002 |
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Permanent link to this record |
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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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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 |
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 |
Graphene nanoribbons subjected to axial stress |
Type |
A1 Journal article |
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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 |
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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 |
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 |
Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M. |
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Title |
Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review: B: condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
045413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient. |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000348762200011 |
Publication Date |
2015-01-12 |
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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 |
21 |
Open Access |
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Notes |
; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:123866 |
Serial |
1377 |
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Permanent link to this record |
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Author |
Beheshtian, J.; Sadeghi, A.; Neek-Amal, M.; Michel, K.H.; Peeters, F.M. |
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Title |
Induced polarization and electronic properties of carbon-doped boron nitride nanoribbons |
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 |
19 |
Pages |
195433-195438 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties of boron nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated using density functional calculations. By replacing a line of alternating B and N atoms with carbons, three different configurations are possible depending on the type of the atoms which bond to the carbons. We found very different electronic properties for these configurations: (i) the NCB arrangement is strongly polarized with a large dipole moment having an unexpected direction, (ii) the BCB and NCN arrangements are nonpolar with zero dipole moment, (iii) the doping by a carbon line reduces the band gap regardless of the local arrangement of the borons and the nitrogens around the carbon line, and (iv) the polarization and energy gap of the carbon-doped BNNRs can be tuned by an electric field applied parallel to the carbon line. Similar effects were found when either an armchair or zigzag line of carbon was introduced. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000311694200006 |
Publication Date |
2012-11-29 |
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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 |
41 |
Open Access |
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Notes |
; We would like to thank J. M. Pereira and S. Goedecker for helpful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CONGRAN. M. N.-A is supported by EU-Marie Curie IIF postdoc Fellowship/299522. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:105136 |
Serial |
1603 |
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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 |
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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 |
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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 |
Singh, S.K.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Melting of graphene clusters |
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 |
13 |
Pages |
134103-134109 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nanoclusters C-N with N = 2-55. The minimum-energy configurations for different clusters are used as starting configurations for the study of the temperature effects on the bond breaking and rotation in carbon lines (N < 6), carbon rings (5 < N < 19), and graphene nanoflakes. The larger the rings (graphene nanoflakes) the higher the transition temperature (melting point) with ring-to-line (perfect-to-defective) transition structures. The melting point was obtained by using the bond energy, the Lindemann criteria, and the specific heat. We found that hydrogen-passivated graphene nanoflakes (CNHM) have a larger melting temperature with a much smaller dependence on size. The edges in the graphene nanoflakes exhibit several different metastable configurations (isomers) during heating before melting occurs. DOI: 10.1103/PhysRevB.87.134103 |
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Place of Publication |
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Editor |
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Language |
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Wos |
000317390700001 |
Publication Date |
2013-04-11 |
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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 |
28 |
Open Access |
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Notes |
; This work was supported by the EU-Marie Curie IIF Postdoctoral Fellowship No. 299855 (for M.N.-A.), the ESF-EuroGRAPHENE Project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108467 |
Serial |
1987 |
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Permanent link to this record |
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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 |
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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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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 |
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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 |
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 |
Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.; |
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Title |
Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
80 |
Issue |
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Pages |
75-81 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved. |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000344132400009 |
Publication Date |
2014-08-19 |
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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 |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
14 |
Open Access |
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Notes |
; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
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Call Number |
UA @ lucian @ c:irua:121194 |
Serial |
2221 |
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Permanent link to this record |
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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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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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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 |
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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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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 |