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Records |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M. |
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Title |
Portlandite crystal : bulk, bilayer, and monolayer structures |
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 |
245413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites. |
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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 |
000356135600007 |
Publication Date |
2015-06-12 |
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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 |
29 |
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. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:126983 |
Serial |
2675 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
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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Thesis |
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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 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
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Title |
In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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Volume |
29 |
Issue |
29 |
Pages |
295202 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the impact of charge and substitutional atom doping on the electronic transport properties of the hybrid metallic-semiconducting lateral junctions, formed between metallic (1T and 1T(d)) and semiconducting (1H) phases of MoS2 by means of first-principles and non-equilibrium Green function formalism based calculations. Our results clearly revealed the strong influence of the type of interface and crystallographic orientation of the metallic phase on the transport properties of these systems. The Schottky barrier height, which is the dominant mechanism for contact resistance, was found to be as large as 0.63 eV and 1.19 eV for holes and electrons, respectively. We found that armchair interfaces are more conductive as compared to zigzag termination due to the presence of the metallic Mo zigzag chains that are directed along the transport direction. In order to manipulate these barrier heights we investigated the influence of electron doping of the metallic part (i.e. 1T(d) -MoS2). We observed that the Fermi level of the hybrid system moves towards the conduction band of semiconducting 1H-MoS2 due to filling of 4d-orbital of metallic MoS2, and thus the Schottky barrier for electrons decreases considerably. Besides electron doping, we also investigated the effect of substitutional doping of metallic MoS2 by replacing Mo atoms with either Re or Ta. Due to its valency, Re (Ta) behaves as a donor (acceptor) and reduces the Schottky barrier for electrons (holes). Since Re and Ta based transition metal dichalcogenides crystallize in either the 1T(d) or 1T phase, substitutional doping with these atom favors the stabilization of the 1T(d) phase of MoS2. Co-doping of hybrid structure results in an electronic structure, which facilities easy dissociation of excitons created in the 1H part. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000432823800002 |
Publication Date |
2018-05-01 |
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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 |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by 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 TUBITAK (Grant No. 115F024). ; |
Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ lucian @ c:irua:151451UA @ admin @ c:irua:151451 |
Serial |
5029 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. |
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Title |
Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
29 |
Pages |
16289-16295 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. |
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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 |
000680445800055 |
Publication Date |
2021-07-19 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:180455 |
Serial |
6978 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Alexandrov, A.L.; Schweigert, I.V.; Peeters, F.M. |
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Title |
A non-Maxwellian kinetic approach for charging of dust particles in discharge plasmas |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
10 |
Issue |
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Pages |
093025,1-093025,12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nanoparticle charging in a capacitively coupled radio frequency discharge in argon is studied using a particle in cell Monte Carlo collisions method. The plasma parameters and dust potential were calculated self-consistently for different unmovable dust profiles. A new method for definition of the dust floating potential is proposed, based on the information about electron and ion energy distribution functions, obtained during the kinetic simulations. This approach provides an accurate balance of the electron and ion currents on the dust particle surface and allows us to precisely calculate the dust floating potential. A comparison of the obtained floating potentials with the results of the traditional orbital motion limit (OML) theory shows that in the presence of the ion resonant charge exchange collisions, even when the OML approximation is valid, its results are correct only in the region of a weak electric field, where the ion drift velocity is much smaller than the thermal one. With increasing ion drift velocity, the absolute value of the calculated dust potential becomes significantly smaller than the theory predicts. This is explained by a non-Maxwellian shape of the ion energy distribution function for the case of fast ion drift. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000259615700004 |
Publication Date |
2008-09-24 |
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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 |
1367-2630; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.786; 2008 IF: 3.440 |
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Call Number |
UA @ lucian @ c:irua:76519 |
Serial |
2348 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene. |
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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 |
000737988100001 |
Publication Date |
2021-12-27 |
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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 |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.353 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 9.353 |
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Call Number |
UA @ admin @ c:irua:184725 |
Serial |
6987 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C. |
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Title |
Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
23231-23237 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials. |
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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 |
000362702100054 |
Publication Date |
2015-09-14 |
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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 |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
134 |
Open Access |
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Notes |
M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid 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. |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:129418 |
Serial |
4035 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Andelkovic, M.; Covaci, L.; Peeters, F.M. |
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Title |
DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
2 |
Issue |
3 |
Pages |
034004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene. |
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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 |
000427822700002 |
Publication Date |
2018-03-20 |
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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 |
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 |
27 |
Open Access |
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Notes |
; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838 |
Serial |
4964 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M. |
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Title |
Double moiré with a twist : supermoiré in encapsulated graphene |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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Volume |
20 |
Issue |
2 |
Pages |
979 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
A periodic spatial modulation, as created by a moire pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with the top and bottom hBN layers experiences two interfering moire patterns, resulting in a so-called supermoire (SM). This leads to a lattice and electronic spectrum reconstruction. A geometrical construction of the nonrelaxed SM patterns allows us to indicate qualitatively the induced changes in the electronic properties and to locate the SM features in the density of states and in the conductivity. To emphasize the effect of lattice relaxation, we report band gaps at all Dirac-like points in the hole doped part of the reconstructed spectrum, which are expected to be enhanced when including interaction effects. Our result is able to distinguish effects due to lattice relaxation and due to the interfering SM and provides a clear picture on the origin of recently experimentally observed effects in such trilayer heterostuctures. |
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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 |
000514255400021 |
Publication Date |
2020-01-21 |
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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 |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
48 |
Open Access |
OpenAccess |
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Notes |
; This work was funded by FLAGERA project TRANS2DTMD and the Flemish Science Foundation (FWO-Vl) through a postdoc fellowship for S.P.M. The authors acknowledge useful discussions with W. Zihao and K. Novoselov. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:168685 |
Serial |
6490 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Matulis, A.; Peeters, F.M. |
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Title |
Classical nature of quantum dots in a magnetic field |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Acta physica Polonica: A: general physics, solid state physics, applied physics |
Abbreviated Journal |
Acta Phys Pol A |
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Volume |
107 |
Issue |
1 |
Pages |
188-192 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A quasiclassical theory of few-electron quantum dots in a strong magnetic field is developed. The ground state energy and the corresponding many-electron wave function are obtained and used to derive a universal relation of critical magnetic fields and calculate the currents and the density-current correlation function. |
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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 |
Warszawa |
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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
0587-4246 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
Impact Factor |
0.469 |
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 0.469; 2005 IF: 0.394 |
|
Call Number |
UA @ lucian @ c:irua:94749 |
Serial |
369 |
Permanent link to this record |
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|
|
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Matulis, A.; Peeters, F.M. |
|
Title |
Currents in a many-particle parabolic quantum dot under a strong magnetic field |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
70 |
Issue |
|
Pages |
195334,1-11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
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|
Language |
|
Wos |
000225477800112 |
Publication Date |
2004-11-24 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
|
Call Number |
UA @ lucian @ c:irua:69397 |
Serial |
596 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Matulis, A.; Tavernier, M.B.; Peeters, F.M. |
|
Title |
Power-law dependence of the angular momentum transition fields in few-electron quantum dots |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
69 |
Issue |
|
Pages |
075305,1-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
Address |
|
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Corporate Author |
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Thesis |
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
Language |
|
Wos |
000220055300064 |
Publication Date |
2004-02-11 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
|
Call Number |
UA @ lucian @ c:irua:69382 |
Serial |
2687 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
|
Title |
Biexciton spin and angular momentum transitions in vertically coupled quantum dots |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
71 |
Issue |
|
Pages |
115319,1-8 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
Language |
|
Wos |
000228065500094 |
Publication Date |
2005-03-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
|
Call Number |
UA @ lucian @ c:irua:69403 |
Serial |
232 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
|
Title |
Correlated few-particle states in artificial bipolar molecule |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
65 |
Issue |
23 |
Pages |
233302-233304 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
We investigate the ground and excited states of a bipolar artificial molecule composed of two vertically coupled quantum dots containing different type of carriers-electrons and holes-in equilibrium. The approach based on exact diagonalization is used and reveals an intricate pattern of ground-state angular momentum switching and a rearrangement of approximate single-particle levels as a function of the interdot coupling strength. |
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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 |
|
Editor |
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Language |
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Wos |
000176767900019 |
Publication Date |
2002-07-27 |
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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 |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
|
Call Number |
UA @ lucian @ c:irua:104154 |
Serial |
519 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
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Title |
Dynamic response of artificial bipolar molecules |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
66 |
Issue |
7 |
Pages |
075311 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
We calculate the equilibrium properties and the dynamic response of two vertically coupled circular quantum dots populated by particles of different electrical charge sign, i.e., electrons and holes. The equilibrium density profiles are obtained and used to compute the frequencies and oscillator strengths of magnetoplasma excitations. We find a strong coupling between the modes derived from the center-of-mass modes of the individual dots which leads to an anticrossing with a pronounced oscillator strength transfer from the “acoustic” to the “optical” branch. Also, due to the breaking of the generalized Kohn theorem a number of other than center-of-mass modes are excited whose oscillator strengths, however, are rather weak. |
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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 |
000177969800103 |
Publication Date |
2002-10-01 |
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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 |
|
Edition |
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2002 IF: NA |
|
Call Number |
UA @ lucian @ c:irua:99397 |
Serial |
765 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
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Title |
Excitonic trions in vertically coupled quantum dots |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
68 |
Issue |
|
Pages |
115310,1-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
|
|
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 |
000185829300062 |
Publication Date |
2003-09-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
19 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
|
Call Number |
UA @ lucian @ c:irua:69375 |
Serial |
1124 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
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Title |
Few-particle states in coupled electron-hole quantum dots |
Type |
P1 Proceeding |
|
Year |
2003 |
Publication |
Functions II |
Abbreviated Journal |
|
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Volume |
|
Issue |
|
Pages |
330-337 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
Abstract |
We apply the exact diagonalization technique to calculate the ground and excited states of a bipolar artificial molecule composed of two vertically coupled quantum dots containing different types of carriers electrons and holes in equilibrium. In this system, the magnetic field tunes the relative role of intra-dot Coulomb interaction while the inter-dot separation sets the strength of inter-dot correlations. We find an intricate pattern of the switching of the ground-state angular momentum with increasing magnetic field and a rearrangement of approximate single-particle levels as a function of the inter-dot coupling strength. |
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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 |
000229502400029 |
Publication Date |
2007-11-07 |
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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 |
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:103838 |
Serial |
1186 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
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Title |
Multiply charged excitons in vertically coupled quantum dots |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
74 |
Issue |
24 |
Pages |
1-6 |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000243195800088 |
Publication Date |
2006-12-22 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
2 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
|
Call Number |
UA @ lucian @ c:irua:62180 |
Serial |
2235 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Peeters, F.M. |
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Title |
Negative trions in coupled quantum dots |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Physica. E: Low-dimensional systems and nanostructures
T2 – 15th International Conference on Electronic Properties of, Two-Dimensional Systems (EP2DS-15), JUL 14-18, 2003, Nara, JAPAN |
Abbreviated Journal |
Physica E |
|
Volume |
22 |
Issue |
1-3 |
Pages |
566-569 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
We present an exact diagonalization study of negatively charged excitonic trions in two vertically coupled parabolic quantum dots. The electrons and the hole are confined to different dots. We obtain the energy spectra as a function of inter-dot separation and external magnetic field strength and identify different ground-state angular momentum transitions which are accompanied by abrupt charge redistributions in the dots. (C) 2003 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
000221140800137 |
Publication Date |
2004-02-12 |
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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 |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.221 |
Times cited |
1 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2004 IF: 0.898 |
|
Call Number |
UA @ lucian @ c:irua:102771 |
Serial |
2292 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Tavernier, M.B.; Peeters, F.M. |
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Title |
Electron-vortex separation in quantum dots |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
77 |
Issue |
4 |
Pages |
045327,1-4 |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000252863100097 |
Publication Date |
2008-01-24 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
|
Call Number |
UA @ lucian @ c:irua:67888 |
Serial |
993 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Anisimovas, E.; Tavernier, M.B.; Peeters, F.M. |
|
Title |
Vortex structure of few-electron quantum dots |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
Volume |
40 |
Issue |
5 |
Pages |
1621-1623 |
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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 |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000254646400215 |
Publication Date |
2007-11-09 |
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Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
1 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
Call Number |
UA @ lucian @ c:irua:69626 |
Serial |
3894 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Ao, Z.; Jiang, Q.; Li, S.; Liu, H.; Peeters, F.M.; Li, S.; Wang, G. |
|
Title |
Enhancement of the stability of fluorine atoms on defective graphene and at graphene/fluorographene interface |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
|
Volume |
7 |
Issue |
7 |
Pages |
19659-19665 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
Abstract |
Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably. |
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
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Language |
|
Wos |
000361252400018 |
Publication Date |
2015-08-24 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
7.504 |
Times cited |
35 |
Open Access |
|
|
Notes |
; We acknowledge the financial supports from the Chancellor's Research Fellowship Program of the University of Technology Sydney, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish Government. This research was also supported by the National Computational Infrastructure (NCI) through the merit allocation scheme and used the NCI resources and facilities in Canberra, Australia. ; |
Approved |
Most recent IF: 7.504; 2015 IF: 6.723 |
|
Call Number |
UA @ lucian @ c:irua:128703 |
Serial |
4177 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. |
|
Title |
Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
Volume |
97 |
Issue |
23 |
Pages |
233109,1-233109,3 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86 and 3.17 eV, respectively, while the diffusion barrier of an isolated H atom on pristine graphene was only ∼ 0.3 eV. These results unambiguously demonstrate that the thermal stability of GGNRs can be enhanced significantly by increasing the hydrogen diffusion barriers through graphene/graphane interface engineering. This may provide new insights for viable applications of GGNRs. |
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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 |
|
|
Language |
|
Wos |
000285364000067 |
Publication Date |
2010-12-11 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.411 |
Times cited |
43 |
Open Access |
|
|
Notes |
; The financial supports by the Vice-Chancellor's Postdoctoral Research Fellowship Program of the University of New South Wales (SIR50/PS19184), the Flemish Science Foundation (FWO-VI), and the Belgian Science Policy (IAP) are acknowledged. A.D.H. acknowledges also support from ANPCyT (Grant No. PICT2008-2236) and the collaborative project FWO-MINCyT (FW/08/01). ; |
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
|
Call Number |
UA @ lucian @ c:irua:86972 |
Serial |
1056 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. |
|
Title |
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
14 |
Issue |
4 |
Pages |
1463-1467 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000298754500018 |
Publication Date |
2011-11-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
67 |
Open Access |
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Notes |
; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.123; 2012 IF: 3.829 |
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Call Number |
UA @ lucian @ c:irua:96266 |
Serial |
3578 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Ao, Z.M.; Peeters, F.M. |
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Title |
Electric field: A catalyst for hydrogenation of graphene |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
96 |
Issue |
25 |
Pages |
3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Due to the importance of hydrogenation of graphene for several applications, we present an alternative approach to hydrogenate graphene based on density functional theory calculations. We find that a negative perpendicular electric field F can act as a catalyst to reduce the energy barrier for molecular H<sub>2</sub> dissociative adsorption on graphene. Increasing -F above 0.02 a.u. (1 a.u.=5.14×10<sup>11</sup> V/m), this hydrogenation process occurs smoothly without any potential barrier. |
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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 |
000279168100052 |
Publication Date |
2010-06-23 |
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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 |
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 |
88 |
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; 2010 IF: 3.841 |
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Call Number |
UA @ lucian @ c:irua:83924 |
Serial |
881 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Ao, Z.M.; Peeters, F.M. |
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Title |
Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
114 |
Issue |
34 |
Pages |
14503-14509 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic 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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000281129100027 |
Publication Date |
2010-08-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
110 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
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Call Number |
UA @ lucian @ c:irua:84588 |
Serial |
882 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Ao, Z.M.; Peeters, F.M. |
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Title |
High-capacity hydrogen storage in Al-adsorbed 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 |
20 |
Pages |
205406,1-205406,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A high-capacity hydrogen storage mediumAl-adsorbed grapheneis proposed based on density-functional theory calculations. We find that a graphene layer with Al adsorbed on both sides can store hydrogen up to 13.79 wt % with average adsorption energy −0.193 eV/H2. Its hydrogen storage capacity is in excess of 6 wt %, surpassing U. S. Department of Energy (DOEs) target. Based on the binding-energy criterion and molecular-dynamics calculations, we find that hydrogen storage can be recycled at near ambient conditions. This high-capacity hydrogen storage is due to the adsorbed Al atoms that act as bridges to link the electron clouds of the H2 molecules and the graphene layer. As a consequence, a two-layer arrangement of H2 molecules is formed on each side of the Al-adsorbed graphene layer. The H2 concentration in the hydrogen storage medium can be measured by the change in the conductivity of the graphene layer. |
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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 |
000278144500082 |
Publication Date |
2010-05-06 |
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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 |
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 |
219 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO) 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:83386 |
Serial |
1422 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Apolinario, S.W.S.; Aguiar, J.A.; Peeters, F.M. |
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Title |
Angular melting scenarios in binary dusty-plasma Coulomb balls : magic versus normal clusters |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
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Volume |
90 |
Issue |
6 |
Pages |
063113 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Molecular-dynamic simulations were performed in order to investigate the melting processes of isotropically confined binary systems. We considered two species of particles, which differ by their amount of electric charge. A Lindemann type of criterion was used to determine the angular melting temperature. We demonstrate that the magic-to-normal cluster transition can evolve in two distinct ways, that is, through a structural phase transition of the first order or via a smooth transition where an increase of the shells' width leads to a continuous decreasing mechanical stability of the system. Moreover, for large systems, we demonstrate that the internal cluster exerts a minor effect on the mechanical stability of the external shell. Furthermore, we show that highly symmetric configurations, such as those found for multiple ring structures, have large mechanical stability, i.e., high angular melting temperature. |
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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 |
Woodbury (NY) |
Editor |
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Language |
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Wos |
000347207000027 |
Publication Date |
2014-12-29 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by FACEPE (Fundacao de Amparo a Ciencia e Tecnologia do Estado de Pernambuco) Grant No. APQ-1800-1.05/ 12, the bilatera project between CNPq and FWO-VL, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.366; 2014 IF: 2.288 |
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Call Number |
UA @ lucian @ c:irua:122828 |
Serial |
116 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
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Title |
Inhomogeneous melting in anisotropically confined two-dimensional clusters |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
74 |
Issue |
3 |
Pages |
031107,1-11 |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000240870100019 |
Publication Date |
2006-09-12 |
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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 |
1539-3755;1550-2376; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
25 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2006 IF: 2.438 |
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Call Number |
UA @ lucian @ c:irua:60998 |
Serial |
1668 |
Permanent link to this record |
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Author ![sorted by Author field, ascending order (up)](img/sort_asc.gif) |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
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Title |
Multiple rings in a 3D anisotropic Wigner crystal: structural and dynamical properties |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
77 |
Issue |
3 |
Pages |
035321,1-9 |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000252862900102 |
Publication Date |
2008-01-16 |
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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 |
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 |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:67821 |
Serial |
2229 |
Permanent link to this record |