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Records |
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Author |
Shi, J.M.; Koenraad, P.M.; van de Stadt, A.F.W.; Peeters, F.M.; Devreese, J.T.; Wolter, J.H. |
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Title |
Effects of the DX centers on electronic structure of a δ-doped quantum barrier |
Type |
P3 Proceeding |
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Year |
1996 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2355-2358 |
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Keywords |
P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Publisher |
World Scientific |
Place of Publication |
Singapore |
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Wos |
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Publication Date |
0000-00-00 |
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UA library record |
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Times cited |
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Open Access |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:15807 |
Serial |
872 |
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Permanent link to this record |
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Author |
Koenraad, P.M.; Shi, J.M.; van de Stadt, A.F.W.; Smets, A.; Perenboom, J.A.A.J.; Peeters, F.M.; Devreese, J.T.; Wolter, J.H. |
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Title |
Charged-impurity correlations in a δ-doped quantum barrier |
Type |
P3 Proceeding |
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Year |
1996 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2351-2354 |
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Keywords |
P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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Publisher |
World Scientific |
Place of Publication |
Singapore |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:15806 |
Serial |
340 |
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Permanent link to this record |
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Author |
Shi, J.M.; Koenraad, P.M.; van de Stadt, A.F.W.; Peeters, F.M.; Devreese, J.T.; Wolter, J.H. |
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Title |
Charged-impurity correlations in Si ?-doped GaAs |
Type |
P3 Proceeding |
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Year |
1996 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2351-2354 |
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Keywords |
P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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Address |
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Corporate Author |
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Place of Publication |
Singapore |
Editor |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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UA library record |
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Open Access |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
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Call Number |
UA @ lucian @ c:irua:20368 |
Serial |
341 |
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Permanent link to this record |
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Author |
Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
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Title |
MXenes/graphene heterostructures for Li battery applications : a first principles study |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
6 |
Issue |
5 |
Pages |
2337-2345 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this work, we combined the outstanding electrical conductivity, that is essential for battery applications, of graphene with MXene monolayers (M2CX2 where M = Sc, Ti, V and X = OH, O) to explore its potential in Li battery applications. Through first principles calculations, we determined the stable stacking configurations of M2CX2/graphene bilayer heterostructures and their Li atom intercalation by calculating the Li binding energy, diffusion barrier and voltage. We found that: (1) for the ground state stacking, the interlayer binding is strong, yet the interlayer friction is small; (2) Li binds more strongly to the O-terminated monolayer, bilayer and heterostructure MXene systems when compared with the OHterminated MXenes due to the H+ induced repulsion to the Li atoms. The binding energy of Li decreases as the Li concentration increases due to enhanced repulsive interaction between the positively charged Li ions; (3) Ti2CO2/graphene and V2CO2/graphene heterostructures exhibit large Li atom binding energies making them the most promising candidates for battery applications. When fully loaded with Li atoms, the binding energy is -1.43 eV per Li atom and -1.78 eV per Li atom for Ti2CO2/graphene and V2CO2/graphene, respectively. These two heterostructures exhibit a nice compromise between storage capacity and kinetics. For example, the diffusion barrier of Li in Ti2CO2/graphene is around 0.3 eV which is comparable to that of graphite. Additionally, the calculated average voltages are 1.49 V and 1.93 V for Ti2CO2/graphene and V2CO2/graphene structures, respectively; (4) a small change in the in-plane lattice parameters (<1%), interatomic bond lengths and interlayer distances (<0.5 angstrom) proves the stability of the heterostructures against Li intercalation, and the impending phase separation into constituent layers and capacity fading during charge-discharge cycles in real battery applications; (5) as compared to bare M2CX2 bilayers, M2CX2/graphene heterostructures have lower molecular mass, offering high storage capacity; (6) the presence of graphene ensures good electrical conductivity that is essential for battery applications. Given these advantages, Ti2CO2/graphene and V2CO2/graphene heterostructures are predicted to be promising for lithium-ion battery applications. |
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Corporate Author |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000423981200049 |
Publication Date |
2018-01-02 |
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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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
131 |
Open Access |
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Notes |
; This work was supported by the bilateral project between the Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from the TUBITAK (Grant No. 115F024 and 116F080). Part of this work was supported by the BAGEP Award of the Science Academy. ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:149265UA @ admin @ c:irua:149265 |
Serial |
4945 |
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Permanent link to this record |
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Author |
Matulis, A.; Zarenia, M.; Peeters, F.M. |
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Title |
Wave fronts and packets in 1D models of different meta-materials : graphene, left-handed media and transmission line |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
252 |
Issue |
252 |
Pages |
2330-2338 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A comparative study is made of the propagation of wave packets and fronts in three different meta-media, i.e. graphene, left-handed media (LHM) and transmission lines, using one-dimensional models. It is shown that a potential step in graphene influences only the frequency of the electronic wave, i.e., the particular spectrum branch (electron or hole) to which the wave belongs to, while the envelop function (the wave front or packet form) remains unchanged. Although the model for a vacuum and LHM interface is similar to that of the potential step in graphene, the solutions are quite different due to differences in the chirality of the waves. Comparing the propagation of wave fronts and packets in a standard transmission line and its meta-analog we demonstrate that the propagating packets in the meta-line are much more deformed as compared to the standard one, including broadening, asymmetry and even the appearance of fast moving precursors. This influence is seen not only in the case of packets with steep fronts but in soft Gaussian packets as well. |
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Corporate Author |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000362722300025 |
Publication Date |
2015-07-20 |
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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 |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
1 |
Open Access |
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Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government, and the European Social Fund under the Global Grant Measure (Grant No. VP1-3.1-SMM-07-K-02-046). ; |
Approved |
Most recent IF: 1.674; 2015 IF: 1.489 |
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Call Number |
UA @ lucian @ c:irua:128776 |
Serial |
4277 |
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Permanent link to this record |
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Author |
Michel, K.H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Static flexural modes and piezoelectricity in 2D and layered crystals |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
253 |
Issue |
253 |
Pages |
2311-2315 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2. |
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Corporate Author |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000390339000002 |
Publication Date |
2016-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.674 |
Times cited |
5 |
Open Access |
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Notes |
; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.674 |
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Call Number |
UA @ lucian @ c:irua:140309 |
Serial |
4462 |
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Permanent link to this record |
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Author |
Xu, W.; Peeters, F.M.; Devreese, J.T. |
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Title |
Normal and hot electro-phonon resonance effect in a quasi-two-dimensional semiconductor system |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
5 |
Issue |
15 |
Pages |
2307-2320 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
The electro-phonon resonance effect is a consequence of a resonant interaction between two electric subbands mediated by an optical phonon. It occurs in a quasi-two-dimensional electron system each time the energy difference between two electric subbands equals the energy of a Lo phonon. We study the influence of this effect on the electron mobility by using the momentum balance equation. The temperature and electron density dependences of the resonances are studied in the linear and non-linear response regimes. |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
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Wos |
A1993KX70100004 |
Publication Date |
2002-08-25 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.346 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:102984 |
Serial |
2367 |
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Permanent link to this record |
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Author |
Croitoru, M.D.; Gladilin, V.N.; Fomin, V.M.; Devreese, J.T.; Magnus, W.; Schoenmaker, W.; Sorée, B. |
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Title |
Quantum transport in a nanosize double-gate metal-oxide-semiconductor field-effect transistor |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
96 |
Issue |
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Pages |
2305-2310 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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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 Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000223055100081 |
Publication Date |
2004-08-02 |
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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 |
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 |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2004 IF: 2.255 |
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Call Number |
UA @ lucian @ c:irua:49454 |
Serial |
2792 |
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Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H. |
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Title |
Nanotube field of C60 and C70 molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
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Volume |
107 |
Issue |
13 |
Pages |
2294-2319 |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000249459800002 |
Publication Date |
2007-02-20 |
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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 |
0020-7608;1097-461X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.92 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.92; 2007 IF: 1.368 |
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Call Number |
UA @ lucian @ c:irua:65785 |
Serial |
2282 |
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Permanent link to this record |
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Author |
Shi, J.M.; Peeters, F.M.; Devreese, J.T.; Cheng, J.-P.; Kono, J.; McCombe, B.D. |
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Title |
Effects of confinement in strongly-coupled superlattices on impurity bound magneto-polarons |
Type |
P3 Proceeding |
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Year |
1994 |
Publication |
Proceedings of the International Conference on the Physics of Semiconductors |
Abbreviated Journal |
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Volume |
22 |
Issue |
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Pages |
2267-2270 |
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Keywords |
P3 Proceeding; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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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 |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:9285 |
Serial |
858 |
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Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
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Title |
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
4 |
Pages |
2249-2261 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. |
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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 |
000510729400042 |
Publication Date |
2019-12-24 |
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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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:166553 |
Serial |
6476 |
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Permanent link to this record |
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Author |
Krugel, A.; Axt, V.M.; Kuhn, T.; Vagov, A.; Peeters, F.M. |
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Title |
Coherent nonlinear optical response of excitons and biexcitons in quantum dots coupled to phonons |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physica status solidi B – basic solid state physics |
Abbreviated Journal |
Phys Status Solidi B |
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Volume |
243 |
Issue |
10 |
Pages |
2241-2246 |
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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 |
000239932300006 |
Publication Date |
2006-08-15 |
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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 |
0370-1972;1521-3951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
1.674 |
Times cited |
1 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 1.674; 2006 IF: 0.967 |
|
|
Call Number |
UA @ lucian @ c:irua:60892 |
Serial |
380 |
|
Permanent link to this record |
|
|
|
|
Author |
Vagov, A.; Croitoru, M.D.; Axt, V.M.; Kuhn, T.; Peeters, F.M. |
|
|
Title |
High pulse area undamping of Rabi oscillations in quantum dots coupled to phonons |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Physica status solidi B – Basic solid state physics |
Abbreviated Journal |
Phys Status Solidi B |
|
|
Volume |
243 |
Issue |
10 |
Pages |
2233-2240 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000239932300005 |
Publication Date |
2006-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0370-1972;1521-3951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.674 |
Times cited |
16 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.674; 2006 IF: 0.967 |
|
|
Call Number |
UA @ lucian @ c:irua:60891 |
Serial |
1440 |
|
Permanent link to this record |
|
|
|
|
Author |
Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W. |
|
|
Title |
Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of biomechanics |
Abbreviated Journal |
J Biomech |
|
|
Volume |
40 |
Issue |
10 |
Pages |
2207-2213 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000248468000011 |
Publication Date |
2006-12-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9290; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.664 |
Times cited |
86 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.664; 2007 IF: 2.897 |
|
|
Call Number |
UA @ lucian @ c:irua:62425 |
Serial |
523 |
|
Permanent link to this record |
|
|
|
|
Author |
Papp, G.; Peeters, F.M. |
|
|
Title |
Spin filtering in a magnetic-potential barrier structures |
Type |
A1 Journal article |
|
Year |
2001 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
78 |
Issue |
|
Pages |
2184-2186 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
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|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000167881500031 |
Publication Date |
2002-07-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
234 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2001 IF: 3.849 |
|
|
Call Number |
UA @ lucian @ c:irua:37312 |
Serial |
3089 |
|
Permanent link to this record |
|
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|
|
Author |
Michel, K.H.; Verberck, B. |
|
|
Title |
Theory of the elastic constants of graphite and graphene |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
|
|
Volume |
245 |
Issue |
10 |
Pages |
2177-2180 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory. |
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Address |
|
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
000260581800066 |
Publication Date |
2008-08-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0370-1972; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.674 |
Times cited |
47 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.674; 2008 IF: 1.166 |
|
|
Call Number |
UA @ lucian @ c:irua:75660 |
Serial |
3621 |
|
Permanent link to this record |
|
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|
|
Author |
Bussmann-Holder, A.; Michel, K.H. |
|
|
Title |
Bond geometry and phase transition mechanism of H-bonded ferroelectricity |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
80 |
Issue |
|
Pages |
2173-2176 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000072385400037 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.462 |
Times cited |
81 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.462; 1998 IF: 6.017 |
|
|
Call Number |
UA @ lucian @ c:irua:23987 |
Serial |
246 |
|
Permanent link to this record |
|
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|
Author |
da Costa, W.B.; Peeters, F.M. |
|
|
Title |
The polaron-bipolaron transition for acoustical three-dimensional polarons |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
8 |
Issue |
|
Pages |
2173-2183 |
|
|
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 |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
A1996UD88400009 |
Publication Date |
2002-08-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.346 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
|
Approved |
|
|
|
Call Number |
UA @ lucian @ c:irua:15799 |
Serial |
2661 |
|
Permanent link to this record |
|
|
|
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
|
|
Title |
First-principles study of doped Si and Ge nanowires |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
|
Volume |
40 |
Issue |
6 |
Pages |
2169-2171 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000255717400123 |
Publication Date |
2007-12-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.221 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
|
Call Number |
UA @ lucian @ c:irua:69134 |
Serial |
1217 |
|
Permanent link to this record |
|
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|
|
Author |
Li, L.; Leenaerts, O.; Kong, X.; Chen, X.; Zhao, M.; Peeters, F.M. |
|
|
Title |
Gallium bismuth halide GaBi-X2 (X = I, Br, Cl) monolayers with distorted hexagonal framework: Novel room-temperature quantum spin Hall insulators |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Nano Research |
Abbreviated Journal |
Nano Res |
|
|
Volume |
10 |
Issue |
10 |
Pages |
2168-2180 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
Quantum spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides, which have a chair structure (regular hexagonal framework), have been widely studied. Using first-principles calculations, we formulate a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X-2 (X = I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a far lower energy than the GaBi-X-2 monolayers with a chair structure. Remarkably, the DHF GaBi-X-2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 to 0.39 eV. The band gaps can be widely tuned by applying different spin-orbit coupling strengths, resulting in a distorted Dirac cone. |
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Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000401320700029 |
Publication Date |
2017-04-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1998-0124 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.354 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 7.354 |
|
|
Call Number |
UA @ lucian @ c:irua:143739 |
Serial |
4598 |
|
Permanent link to this record |
|
|
|
|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
|
|
Title |
The effect of the dielectric mismatch on excitons and trions in freestanding nanowires |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
|
Volume |
40 |
Issue |
6 |
Pages |
2166-2168 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
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Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000255717400122 |
Publication Date |
2007-12-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.221 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
|
Call Number |
UA @ lucian @ c:irua:69155 |
Serial |
846 |
|
Permanent link to this record |
|
|
|
|
Author |
Tso, H.C.; Vasilopoulos, P.; Peeters, F.M. |
|
|
Title |
Coulomb coupling between spatially separated electron and hole layers: generalized random-phase approximation |
Type |
A1 Journal article |
|
Year |
1993 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
70 |
Issue |
|
Pages |
2146-2149 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
http://dx.doi.org/doi:10.1103/PhysRevLett.70.2146 |
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|
Address |
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
A1993KV97400024 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0031-9007 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.512 |
Times cited |
58 |
Open Access |
|
|
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
|
Call Number |
UA @ lucian @ c:irua:5786 |
Serial |
531 |
|
Permanent link to this record |
|
|
|
|
Author |
Bals, S.; Kisielowski, C.; Croitoru, M.; Van Tendeloo, G. |
|
|
Title |
Tomography using annular dark field imaging in TEM |
Type |
A3 Journal article |
|
Year |
2005 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
|
|
|
Volume |
11 |
Issue |
S |
Pages |
2118-2119 |
|
|
Keywords |
A3 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
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|
Address |
|
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:54880 |
Serial |
3672 |
|
Permanent link to this record |
|
|
|
|
Author |
Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. |
|
|
Title |
Large CO2 uptake on a monolayer of CaO |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
|
|
Volume |
5 |
Issue |
5 |
Pages |
2110-2114 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications. |
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|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000395074300035 |
Publication Date |
2016-12-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.867 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 8.867 |
|
|
Call Number |
UA @ lucian @ c:irua:142034 |
Serial |
4556 |
|
Permanent link to this record |
|
|
|
|
Author |
Brosens, F.; Magnus, W. |
|
|
Title |
Newtonian trajectories : a powerful tool for solving quantum dynamics |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
|
Volume |
150 |
Issue |
43/44 |
Pages |
2102-2105 |
|
|
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
|
|
Abstract |
Since Ehrenfests theorem, the role and importance of classical paths in quantum dynamics have been examined by several means. Along this line, we show that the classical equations of motion provide a solution to quantum dynamics, if appropriately incorporated into the Wigner distribution function, exactly reformulated in a type of Boltzmann equation. Also the quantum-mechanical features of the canonical ensemble can be studied in this framework of Newtonian dynamics, if the initial distribution function is appropriately constructed from the statistical operator. |
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Address |
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Corporate Author |
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Thesis |
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|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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|
|
Language |
|
Wos |
000284251700006 |
Publication Date |
2010-09-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.554 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
; The authors thank J.T. Devreese and J. Tempere for interesting and helpful discussions, and, in particular, L.F. Lemmens for several valuable suggestions. One of the authors (F.B.) acknowledges the FWO projects G.0115.06 and G.0365.08 as well as the WOG project WO.033.09N, for financial support. ; |
Approved |
Most recent IF: 1.554; 2010 IF: 1.981 |
|
|
Call Number |
UA @ lucian @ c:irua:85795 |
Serial |
2338 |
|
Permanent link to this record |
|
|
|
|
Author |
Kao, K.-H.; Verhulst, A.S.; Vandenberghe, W.G.; Sorée, B.; Magnus, W.; Leonelli, D.; Groeseneken, G.; De Meyer, K. |
|
|
Title |
Optimization of gate-on-source-only tunnel FETs with counter-doped pockets |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
IEEE transactions on electron devices |
Abbreviated Journal |
Ieee T Electron Dev |
|
|
Volume |
59 |
Issue |
8 |
Pages |
2070-2077 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We investigate a promising tunnel FET configuration having a gate on the source only, which is simultaneously exhibiting a steeper subthreshold slope and a higher ON-current than the lateral tunneling configuration with a gate on the channel. Our analysis is performed based on a recently developed 2-D quantum-mechanical simulator calculating band-to-band tunneling and including quantum confinement (QC). It is shown that the two disadvantages of the structure, namely, the sensitivity to gate alignment and the physical oxide thickness, are mitigated by placing a counter-doped parallel pocket underneath the gate-source overlap. The pocket also significantly reduces the field-induced QC. The findings are illustrated with all-Si and all-Ge gate-on-source-only tunnel field-effect transistor simulations. |
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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 |
000306920200011 |
Publication Date |
2012-06-27 |
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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 |
0018-9383;1557-9646; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.605 |
Times cited |
72 |
Open Access |
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Notes |
; Manuscript received February 17, 2012; revised May 7, 2012; accepted May 11, 2012. Date of publication June 26, 2012; date of current version July 19, 2012. This work was supported by the Interuniversity Microelectronics Center's Industrial Affiliation Program. The work of W. G. Vandenberghe was supported by the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen) through a Ph.D. stipend. The review of this paper was arranged by Editor H. S. Momose. ; |
Approved |
Most recent IF: 2.605; 2012 IF: 2.062 |
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Call Number |
UA @ lucian @ c:irua:100820 |
Serial |
2487 |
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Permanent link to this record |
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Author |
Freire, J.A.K.; Matulis, A.; Peeters, F.M.; Freire, V.N.; Farias, G.A. |
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Title |
Exciton trapping in a hybrid ferromagnetic/semiconductor magnetic antidot |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
226/230 |
Issue |
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Pages |
2038-2039 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
000170628400349 |
Publication Date |
2002-07-25 |
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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 |
0304-8853; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.63 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.63; 2001 IF: 1.329 |
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Call Number |
UA @ lucian @ c:irua:37314 |
Serial |
1119 |
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Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
182 |
Issue |
9 |
Pages |
2029-2031 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000292675100062 |
Publication Date |
2011-02-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
18 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
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Call Number |
UA @ lucian @ c:irua:90761 |
Serial |
51 |
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Permanent link to this record |
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Author |
Iyikanat, F.; Yagmurcukardes, M.; Senger, R.T.; Sahin, H. |
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Title |
Tuning electronic and magnetic properties of monolayer \alpha-RuCl3 by in-plane strain |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
6 |
Issue |
8 |
Pages |
2019-2025 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer -RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 (B) and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer -RuCl3 is a promising material in nanoscale device applications. |
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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 |
000426483800015 |
Publication Date |
2018-01-22 |
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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 |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
16 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. acknowledges financial support from TUBITAK under project number 116C073. H. S. also acknowledges support from Bilim Akademisi-The Science Academy, Turkey, under the BAGEP program. ; |
Approved |
Most recent IF: 5.256 |
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Call Number |
UA @ lucian @ c:irua:149900UA @ admin @ c:irua:149900 |
Serial |
4952 |
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Permanent link to this record |
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Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
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Title |
A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000288689900025 |
Publication Date |
2011-01-20 |
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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 |
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 |
10 |
Open Access |
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Notes |
; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:89660 |
Serial |
2201 |
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Permanent link to this record |