Records |
Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
Title |
Indentation of graphene nano-bubbles |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
15 |
Pages |
5876-5883 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature. |
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 |
000776763000001 |
Publication Date |
2022-03-30 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:187924 |
Serial |
7171 |
Permanent link to this record |
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Author |
Abedi, S.; Sisakht, E.T.; Hashemifar, S.J.; Cherati, N.G.; Sarsari, I.A.; Peeters, F.M. |
Title |
Prediction of novel two-dimensional Dirac nodal line semimetals in Al₂B₂ and AlB₄ monolayers |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
31 |
Pages |
11270-11283 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit. |
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 |
000831003900001 |
Publication Date |
2022-06-20 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.7 |
Times cited |
5 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:189505 |
Serial |
7196 |
Permanent link to this record |
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Author |
Wang, Y.; Sztranyovszky, Z.; Zilli, A.; Albrecht, W.; Bals, S.; Borri, P.; Langbein, W. |
Title |
Quantitatively linking morphology and optical response of individual silver nanohedra |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
30 |
Pages |
11028-11037 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The optical response of metal nanoparticles is governed by plasmonic resonances, which are dictated by the particle morphology. A thorough understanding of the link between morphology and optical response requires quantitatively measuring optical and structural properties of the same particle. Here we present such a study, correlating electron tomography and optical micro-spectroscopy. The optical measurements determine the scattering and absorption cross-section spectra in absolute units, and electron tomography determines the 3D morphology. Numerical simulations of the spectra for the individual particle geometry, and the specific optical set-up used, allow for a quantitative comparison including the cross-section magnitude. Silver nanoparticles produced by photochemically driven colloidal synthesis, including decahedra, tetrahedra and bi-tetrahedra are investigated. A mismatch of measured and simulated spectra is found in some cases when assuming pure silver particles, which is explained by the presence of a few atomic layers of tarnish on the surface, not evident in electron tomography. The presented method tightens the link between particle morphology and optical response, supporting the predictive design of plasmonic nanomaterials. |
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 |
000828704000001 |
Publication Date |
2022-07-15 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
Z.S. acknowledges the UK Engineering and Physical Sciences Research Council (EPSRC) for his Ph.D. studentship award (grant EP/R513003/1). Y.W. acknowledges Iwan Moreels (University of Ghent) for training in nanoparticle synthesis. Y.W. acknowledges the Biotechnology and Biological Sciences Research Council (BBSRC) for his Ph.D. studentship award (grant BB/L015889/1). This work was supported by the UK EPSRC (grants EP/I005072/1 and EP/M028313/1), and by the European Commission (EUSMI E191000350). W.A. acknowledges an Individual Fellowship from the Marie Skodowska-Curie actions (MSCA) under the EU's Horizon 2020 program (Grant 797153, SOPMEN). We thank Lukas Payne and Iestyn Pope for contributions to the development of the hardware and software used for the optical measurements. |
Approved |
Most recent IF: 6.7 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:189578 |
Serial |
7092 |
Permanent link to this record |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
Title |
Enhancing superconductivity in MXenes through hydrogenation |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
27 |
Pages |
9918-9924 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen adatoms to enhance phonon-mediated superconductivity in MXenes, based on first-principles calculations combined with Eliashberg theory. We first demonstrate the stability of three different structural models of hydrogenated Mo- and W-based MXenes. Particularly high critical temperatures of over 30 K are obtained for hydrogenated Mo2N and W2N. Several mechanisms responsible for the enhanced electron-phonon coupling are uncovered, namely (i) hydrogen-induced changes in the phonon spectrum of the host MXene, (ii) emerging hydrogen-based phonon modes, and (iii) charge transfer from hydrogen to the MXene layer, boosting the density of states at the Fermi level. Finally, we demonstrate that hydrogen adatoms are moreover able to induce superconductivity in MXenes that are not superconducting in pristine form, such as Nb2C. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000820350600001 |
Publication Date |
2022-06-27 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:189580 |
Serial |
7155 |
Permanent link to this record |
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Author |
Frolov, A.S.; Callaert, C.; Batuk, M.; Hadermann, J.; Volykhov, A.A.; Sirotina, A.P.; Amati, M.; Gregoratti, L.; Yashina, L.V. |
Title |
Nanoscale phase separation in the oxide layer at GeTe (111) surfaces |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
14 |
Issue |
35 |
Pages |
12918-12927 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
As a semiconductor ferroelectric, GeTe has become a focus of renewed attention due to the recent discovery of giant Rashba splitting. It already has a wide range of applications, from thermoelectricity to data storage. Its stability in ambient air, as well as the structure and properties of an oxide layer, define the processing media for device production and operation. Here, we studied a reaction between the GeTe (111) surface and molecular oxygen for crystals having solely inversion domains. We evaluated the reaction kinetics both ex situ and in situ using NAP XPS. The structure of the oxide layer is extensively discussed, where, according to HAADF-STEM and STEM-EDX, nanoscale phase separation of GeO2 and Te is observed, which is unusual for semiconductors. We believe that such behaviour is closely related to the ferroelectric properties and the domain structure of GeTe. |
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 |
000847743300001 |
Publication Date |
2022-08-25 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:190665 |
Serial |
7181 |
Permanent link to this record |
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Author |
Kocabas, T.; Cakir, D.; Gulseren, O.; Ay, F.; Perkgoz, N.K.; Sevik, C. |
Title |
A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
10 |
Issue |
16 |
Pages |
7803-7812 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, , due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature of PBi along the armchair direction was predicted to be as low as 1.5 W m(-1) K-1, whereas that of P was predicted to be 21 W m(-1) K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the values of all the considered materials as = c(1) + c(2)/m(2), in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications. |
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 |
000431030000054 |
Publication Date |
2018-03-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:193785 |
Serial |
7388 |
Permanent link to this record |
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Author |
Sarikurt, S.; Çakir, D.; Keceli, M.; Sevik, C. |
Title |
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
10 |
Issue |
18 |
Pages |
8859-8868 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene. |
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 |
000432096400055 |
Publication Date |
2018-04-06 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:193788 |
Serial |
8654 |
Permanent link to this record |
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Author |
Smeyers, R.; Milošević, M.V.; Covaci, L. |
Title |
Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
15 |
Issue |
9 |
Pages |
4561-4569 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. |
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 |
000933052600001 |
Publication Date |
2023-02-07 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:195249 |
Serial |
7340 |
Permanent link to this record |
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Author |
Chinnabathini, V.C.; Dingenen, F.; Borah, R.; Abbas, I.; van der Tol, J.; Zarkua, Z.; D'Acapito, F.; Nguyen, T.H.T.; Lievens, P.; Grandjean, D.; Verbruggen, S.W.; Janssens, E. |
Title |
Gas phase deposition of well-defined bimetallic gold-silver clusters for photocatalytic applications |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
15 |
Issue |
14 |
Pages |
6696-6708 |
Keywords |
A1 Journal article; Engineering sciences. Technology |
Abstract |
Cluster beam deposition is employed for fabricating well-defined bimetallic plasmonic photocatalysts to enhance their activity while facilitating a more fundamental understanding of their properties. AuxAg1-x clusters with compositions (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) spanning the metals' miscibility range were produced in the gas-phase and soft-landed on TiO2 P25-coated silicon wafers with an optimal coverage of 4 atomic monolayer equivalents. Electron microscopy images show that at this coverage most clusters remain well dispersed whereas EXAFS data are in agreement with the finding that the deposited clusters have an average size of ca. 5 nm and feature the same composition as the ablated alloy targets. A composition-dependant electron transfer from Au to Ag that is likely to impart chemical stability to the bimetallic clusters and protect Ag atoms against oxidation is additionally evidenced by XPS and XANES. Under simulated solar light, AuxAg1-x clusters show a remarkable composition-dependent volcano-type enhancement of their photocatalytic activity towards degradation of stearic acid, a model compound for organic fouling on surfaces. The Formal Quantum Efficiency (FQE) is peaking at the Au0.3Ag0.7 composition with a value that is twice as high as that of the pristine TiO2 P25 under solar simulator. Under UV the FQE of all compositions remains similar to that of pristine TiO2. A classical electromagnetic simulation study confirms that among all compositions Au0.3Ag0.7 features the largest near-field enhancement in the wavelength range of maximal solar light intensity, as well as sufficient individual photon energy resulting in a better photocatalytic self-cleaning activity. This allows ascribing the mechanism for photocatalysis mostly to the plasmonic effect of the bimetallic clusters through direct electron injection and near-field enhancement from the resonant cluster towards the conduction band of TiO2. These results not only demonstrate the added value of using well-defined bimetallic nanocatalysts to enhance their photocatalytic activity but also highlights the potential of the cluster beam deposition to design tailored noble metal modified photocatalytic surfaces with controlled compositions and sizes without involving potentially hazardous chemical agents. |
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 |
000968631100001 |
Publication Date |
2023-03-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:196040 |
Serial |
7988 |
Permanent link to this record |
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Author |
Sevik, C.; Bekaert, J.; Milošević, M.V. |
Title |
Superconductivity in functionalized niobium-carbide MXenes |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
15 |
Issue |
19 |
Pages |
8792-8799 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes. |
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 |
000976973900001 |
Publication Date |
2023-04-11 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:196711 |
Serial |
8938 |
Permanent link to this record |
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Author |
Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
Title |
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
15 |
Issue |
19 |
Pages |
8772-8780 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. |
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 |
000976615200001 |
Publication Date |
2023-04-19 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:196722 |
Serial |
8873 |
Permanent link to this record |
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Author |
Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. |
Title |
Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
1-11 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand. |
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 |
001047512300001 |
Publication Date |
2023-07-25 |
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 |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.7 |
Times cited |
1 |
Open Access |
Not_Open_Access: Available from 25.01.2024 |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ admin @ c:irua:198290 |
Serial |
8819 |
Permanent link to this record |
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Author |
Turner, S.; Lu, Y.-G.; Janssens, S.D.; da Pieve, F.; Lamoen, D.; Verbeeck, J.; Haenen, K.; Wagner, P.; Van Tendeloo, G. |
Title |
Local boron environment in B-doped nanocrystalline diamond films |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
4 |
Issue |
19 |
Pages |
5960-5964 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Thin films of heavily B-doped nanocrystalline diamond (B:NCD) have been investigated by a combination of high resolution annular dark field scanning transmission electron microscopy and spatially resolved electron energy-loss spectroscopy performed on a state-of-the-art aberration corrected instrument to determine the B concentration, distribution and the local B environment. Concentrations of [similar]1 to 3 at.% of boron are found to be embedded within individual grains. Even though most NCD grains are surrounded by a thin amorphous shell, elemental mapping of the B and C signal shows no preferential embedding of B in these amorphous shells or in grain boundaries between the NCD grains, in contrast with earlier work on more macroscopic superconducting polycrystalline B-doped diamond films. Detailed inspection of the fine structure of the boron K-edge and comparison with density functional theory calculated fine structure energy-loss near-edge structure signatures confirms that the B atoms present in the diamond grains are substitutional atoms embedded tetrahedrally into the diamond lattice. |
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 |
000308705900026 |
Publication Date |
2012-08-09 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
39 |
Open Access |
|
Notes |
FWO G056810N; GOA XANES meets ELNES; 246791 COUNTATOMS; Hercules; 262348 ESMI; Methusalem Nano |
Approved |
Most recent IF: 7.367; 2012 IF: 6.233 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:101227UA @ admin @ c:irua:101227 |
Serial |
1825 |
Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
2 |
Pages |
719-725 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics. |
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 |
000313426200036 |
Publication Date |
2012-11-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
17 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
Permanent link to this record |
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Author |
Schouteden, K.; Zeng, Y.-J.; Lauwaet, K.; Romero, C.P.; Goris, B.; Bals, S.; Van Tendeloo, G.; Lievens, P.; Van Haesendonck, C. |
Title |
Band structure quantization in nanometer sized ZnO clusters |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
9 |
Pages |
3757-3763 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Nanometer sized ZnO clusters are produced in the gas phase and subsequently deposited on clean Au(111) surfaces under ultra-high vacuum conditions. The zinc blende atomic structure of the approximately spherical ZnO clusters is resolved by high resolution scanning transmission electron microscopy. The large band gap and weak n-type conductivity of individual clusters are determined by scanning tunnelling microscopy and spectroscopy at cryogenic temperatures. The conduction band is found to exhibit clear quantization into discrete energy levels, which can be related to finite-size effects reflecting the zero-dimensional confinement. Our findings illustrate that gas phase cluster production may provide unique possibilities for the controlled fabrication of high purity quantum dots and heterostructures that can be size selected prior to deposition on the desired substrate under controlled ultra-high vacuum conditions. |
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 |
000317859400026 |
Publication Date |
2013-03-05 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
13 |
Open Access |
|
Notes |
FWO; Hercules; COUNTATOMS |
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:108518 |
Serial |
219 |
Permanent link to this record |
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Author |
Borgatti, F.; Park, C.; Herpers, A.; Offi, F.; Egoavil, R.; Yamashita, Y.; Yang, A.; Kobata, M.; Kobayashi, K.; Verbeeck, J.; Panaccione, G.; Dittmann, R.; |
Title |
Chemical insight into electroforming of resistive switching manganite heterostructures |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
9 |
Pages |
3954-3960 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
We have investigated the role of the electroforming process in the establishment of resistive switching behaviour for Pt/Ti/Pr0.5Ca0.5MnO3/SrRuO3 layered heterostructures (Pt/Ti/PCMO/SRO) acting as non-volatile Resistance Random Access Memories (RRAMs). Electron spectroscopy measurements demonstrate that the higher resistance state resulting from electroforming of as-prepared devices is strictly correlated with the oxidation of the top electrode Ti layer through field-induced electromigration of oxygen ions. Conversely, PCMO exhibits oxygen depletion and downward change of the chemical potential for both resistive states. Impedance spectroscopy analysis, supported by the detailed knowledge of these effects, provides an accurate model description of the device resistive behaviour. The main contributions to the change of resistance from the as-prepared (low resistance) to the electroformed (high resistance) states are respectively due to reduced PCMO at the boundary with the Ti electrode and to the formation of an anisotropic np junction between the Ti and the PCMO layers. |
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 |
000317859400051 |
Publication Date |
2013-03-05 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
40 |
Open Access |
|
Notes |
Vortex; Countatoms ECASJO_; |
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:108710UA @ admin @ c:irua:108710 |
Serial |
348 |
Permanent link to this record |
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Author |
Sree, S.P.; Dendooven, J.; Masschaele, K.; Hamed, H.M.; Deng, S.; Bals, S.; Detavernier, C.; Martens, J.A. |
Title |
Synthesis of uniformly dispersed anatase nanoparticles inside mesoporous silica thin films via controlled breakup and crystallization of amorphous TiO2 deposited using atomic layer deposition |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
11 |
Pages |
5001-5008 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Amorphous titanium dioxide was introduced into the pores of mesoporous silica thin films with 75% porosity and 12 nm average pore diameter via Atomic Layer Deposition (ALD) using alternating pulses of tetrakis(dimethylamino)titanium and water. Calcination provoked fragmentation of the deposited amorphous TiO2 phase and its crystallization into anatase nanoparticles inside the nanoporous film. The narrow particle size distribution of 4 ± 2 nm and the uniform dispersion of the particles over the mesoporous silica support were uniquely revealed using electron tomography. These anatase nanoparticle bearing films showed photocatalytic activity in methylene blue degradation. This new synthesis procedure of the anatase nanophase in mesoporous silica films using ALD is a convenient fabrication method of photocatalytic coatings amenable to application on very small as well as very large surfaces |
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 |
000319008700056 |
Publication Date |
2013-04-09 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
22 |
Open Access |
|
Notes |
Fwo; Iap-Pai; Erc |
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:108774 |
Serial |
3460 |
Permanent link to this record |
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Author |
Mourdikoudis, S.; Chirea, M.; Altantzis, T.; Pastoriza-Santos, I.; Perez-Juste, J.; Silva, F.; Bals, S.; Liz-Marzan, L.M. |
Title |
Dimethylformamide-mediated synthesis of water-soluble platinum nanodendrites for ethanol oxidation electrocatalysis |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
11 |
Pages |
4776-4784 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Herein we describe the synthesis of water-soluble platinum nanodendrites in dimethylformamide (DMF), in the presence of polyethyleneimine (PEI) as a stabilizing agent. The average size of the dendrites is in the range of 20-25 nm while their porosity can be tuned by modifying the concentration of the metal precursor. Electron tomography revealed different crystalline orientations of nanocrystallites in the nanodendrites and allowed a better understanding of their peculiar branching and porosity. The high surface area of the dendrites (up to 22 m(2) g(-1)) was confirmed by BET measurements, while X-ray diffraction confirmed the abundance of high-index facets in the face-centered-cubic crystal structure of Pt. The prepared nanodendrites exhibit excellent performance in the electrocatalytic oxidation of ethanol in alkaline solution. Sensing, selectivity, cycleability and great tolerance toward poisoning were demonstrated by cyclic voltammetry measurements. |
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 |
000319008700028 |
Publication Date |
2013-04-03 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
50 |
Open Access |
|
Notes |
Esf; 262348 Esmi |
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:109060 |
Serial |
705 |
Permanent link to this record |
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Author |
Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C. |
Title |
Atomistic modelling of CVD synthesis of carbon nanotubes and graphene |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
15 |
Pages |
6662-6676 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles. |
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 |
000321675600003 |
Publication Date |
2013-06-06 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
52 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:109231 |
Serial |
200 |
Permanent link to this record |
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Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
Title |
Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
16 |
Pages |
7250-7255 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions. |
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 |
000322315600019 |
Publication Date |
2013-04-26 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
25 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:109249 |
Serial |
1264 |
Permanent link to this record |
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Author |
Huang, S.-Z.; Jin, J.; Cai, Y.; Li, Y.; Tan, H.-Y.; Wang, H.-E.; Van Tendeloo, G.; Su, B.-L. |
Title |
Engineering single crystalline Mn3O4 nano-octahedra with exposed highly active {011} facets for high performance lithium ion batteries |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
12 |
Pages |
6819-6827 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Well shaped single crystalline Mn3O4 nano-octahedra with exposed highly active {011} facets at different particle sizes have been synthesized and used as anode materials for lithium ion batteries. The electrochemical results show that the smallest sized Mn3O4 nano-octahedra show the best cycling performance with a high initial charge capacity of 907 mA h g−1 and a 50th charge capacity of 500 mA h g−1 at a current density of 50 mA g−1 and the best rate capability with a charge capacity of 350 mA h g−1 when cycled at 500 mA g−1. In particular, the nano-octahedra samples demonstrate a much better electrochemical performance in comparison with irregular shaped Mn3O4 nanoparticles. The best electrochemical properties of the smallest Mn3O4 nano-octahedra are ascribed to the lower charge transfer resistance due to the exposed highly active {011} facets, which can facilitate the conversion reaction of Mn3O4 and Li owing to the alternating Mn and O atom layers, resulting in easy formation and decomposition of the amorphous Li2O and the multi-electron reaction. On the other hand, the best electrochemical properties of the smallest Mn3O4 nano-octahedra can also be attributed to the smallest size resulting in the highest specific surface area, which provides maximum contact with the electrolyte and facilitates the rapid Li-ion diffusion at the electrode/electrolyte interface and fast lithium-ion transportation within the particles. The synergy of the exposed {011} facets and the smallest size (and/or the highest surface area) led to the best performance for the Mn3O4 nano-octahedra. Furthermore, HRTEM observations verify the oxidation of MnO to Mn3O4 during the charging process and confirm that the Mn3O4 octahedral structure can still be partly maintained after 50 dischargecharge cycles. The high Li-ion storage capacity and excellent cycling performance suggest that Mn3O4 nano-octahedra with exposed highly active {011} facets could be excellent anode materials for high-performance lithium-ion batteries. |
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 |
|
Language |
|
Wos |
000337143900072 |
Publication Date |
2014-04-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
80 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:117076 |
Serial |
1047 |
Permanent link to this record |
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Author |
Schütte, K.; Doddi, A.; Kroll, C.; Meyer, H.; Wiktor, C.; Gemel, C.; Van Tendeloo, G.; Fischer, R.A.; Janiak, C. |
Title |
Colloidal nickel/gallium nanoalloys obtained from organometallic precursors in conventional organic solvents and in ionic liquids : noble-metal-free alkyne semihydrogenation catalysts |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
10 |
Pages |
5532-5544 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Efforts to replace noble-metal catalysts by low-cost alternatives are of constant interest. The organometallic, non-aqueous wet-chemical synthesis of various hitherto unknown nanocrystalline Ni/Ga intermetallic materials and the use of NiGa for the selective semihydrogenation of alkynes to alkenes are reported. Thermal co-hydrogenolysis of the all-hydrocarbon precursors [Ni(COD)(2)] (COD = 1,5-cyclooctadiene) and GaCp* (Cp* = pentamethylcyclopentadienyl) in high-boiling organic solvents mesitylene and n-decane in molar ratios of 1 : 1, 2 : 3 and 3 : 1 yields the nano-crystalline powder materials of the over-all compositions NiGa, Ni2Ga3 and Ni3Ga, respectively. Microwave induced co-pyrolysis of the same precursors without additional hydrogen in the ionic liquid [BMIm][BF4] (BMIm = 1-butyl-3-methyl-imidazolium) selectively yields the intermetallic phases NiGa and Ni3Ga from the respective 1 : 1 and 3 : 1 molar ratios of the precursors. The obtained materials are characterized by transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), IR, powder X-ray diffraction (PXRD) and atomic absorption spectroscopy (AAS). The single-source precursor [Ni(GaCp*)(PMe3)(3)] with a fixed Ni : Ga stoichiometry of 1 : 1 was employed as well. In comparison with the co-hydrogenolytic dual precursor source approach it turned out to be less practical due to inefficient nickel incorporation caused by the parasitic formation of stable [Ni(PMe3)(4)]. The use of ionic liquid [BMIm][BF4] as a non-conventional solvent to control the reaction and stabilize the nanoparticles proved to be particularly advantageous and stable colloids of the nanoalloys NiGa and Ni3Ga were obtained. A phase-selective Ni/Ga colloid synthesis in conventional solvents and in the presence of surfactants such as hexadecylamine (HDA) was not feasible due to the undesired reactivity of HDA with GaCp* leading to inefficient gallium incorporation. Recyclable NiGa nanoparticles selectively semihydrogenate 1-octyne and diphenylacetylene (tolan) to 1-octene and diphenylethylene, respectively, with a yield of about 90% and selectivities of up to 94 and 87%. Ni-NPs yield alkanes with a selectivity of 97 or 78%, respectively, under the same conditions. |
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 |
000335148800069 |
Publication Date |
2014-03-06 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
40 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:117251 |
Serial |
390 |
Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
Title |
Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
15 |
Pages |
9206-9214 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Controlling and steering the growth of single walled carbon nanotubes is often believed to require controlling of the nucleation stage. Yet, little is known about the microscopic mechanisms governing the nucleation from hydrocarbon molecules. Specifically, we address here the dehydrogenation of hydrocarbon molecules and the formation of all-carbon graphitic islands on metallic nanoclusters from hydrocarbon molecules under conditions typical for carbon nanotube growth. Employing reactive molecular dynamics simulations, we demonstrate for the first time that the formation of a graphitic network occurs through the intermediate formation of vertically oriented, not fully dehydrogenated graphitic islands. Upon dehydrogenation of these vertical graphenes, the islands curve over the surface, thereby forming a carbon network covering the nanoparticle. The results indicate that controlling the extent of dehydrogenation offers an additional parameter to control the nucleation of carbon nanotubes. |
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 |
000339861500103 |
Publication Date |
2014-05-27 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
21 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:117950 |
Serial |
2027 |
Permanent link to this record |
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Author |
Deng, S.; Kurttepeli, M.; Deheryan, S.; Cott, D.J.; Vereecken, P.M.; Martens, J.A.; Bals, S.; Van Tendeloo, G.; Detavernier, C. |
Title |
Synthesis of a 3D network of Pt nanowires by atomic layer deposition on a carbonaceous template |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
12 |
Pages |
6939-6944 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The formation of a 3D network composed of free standing and interconnected Pt nanowires is achieved by a two-step method, consisting of conformal deposition of Pt by atomic layer deposition (ALD) on a forest of carbon nanotubes and subsequent removal of the carbonaceous template. Detailed characterization of this novel 3D nanostructure was carried out by transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS). The characterization showed that this pure 3D nanostructure of platinum is self-supported and offers an enhancement of the electrochemically active surface area by a factor of 50. |
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 |
000337143900086 |
Publication Date |
2014-04-11 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
14 |
Open Access |
OpenAccess |
Notes |
The authors wish to thank the Research Foundation – Flanders (FWO) for financial support. The authors acknowledge the European Research Council for funding under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERCgrant agreement N°239865-COCOON, N°246791-COUNTATOMS and N°335078–COLOURATOM). The authors would also want to thank the support from UGENT-GOA-01G01513, IWT-SBO SOSLion and the Belgian government through Interuniversity Attraction Poles (IAPPAI).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:118393 |
Serial |
3454 |
Permanent link to this record |
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Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
|
Pages |
11981-11987 |
Keywords |
A1 Journal article; PLASMANT |
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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 |
000343000800049 |
Publication Date |
2014-07-24 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
Permanent link to this record |
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Author |
Engelmann; Bogaerts, A.; Neyts, E.C. |
Title |
Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
20 |
Pages |
11981-11987 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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 |
000343000800049 |
Publication Date |
2014-07-24 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:121106 |
Serial |
3637 |
Permanent link to this record |
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Author |
Dendooven, J.; Devloo-Casier, K.; Ide, M.; Grandfield; Kurttepeli; Ludwig, K.F.; Bals, S.; Van der Voort, P.; Detavernier, C. |
Title |
Atomic layer deposition-based tuning of the pore size in mesoporous thin films studied by in situ grazing incidence small angle X-ray scattering |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
6 |
Issue |
24 |
Pages |
14991-14998 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Atomic layer deposition (ALD) enables the conformal coating of porous materials, making the technique suitable for pore size tuning at the atomic level, e.g., for applications in catalysis, gas separation and sensing. It is, however, not straightforward to obtain information about the conformality of ALD coatings deposited in pores with diameters in the low mesoporous regime (<10 nm). In this work, it is demonstrated that in situ synchrotron based grazing incidence small angle X-ray scattering (GISAXS) can provide valuable information on the change in density and internal surface area during ALD of TiO2 in a porous titania film with small mesopores (3-8 nm). The results are shown to be in good agreement with in situ X-ray fluorescence data representing the evolution of the amount of Ti atoms deposited in the porous film. Analysis of both datasets indicates that the minimum pore diameter that can be achieved by ALD is determined by the size of the Ti-precursor molecule. |
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 |
000345458200051 |
Publication Date |
2014-10-13 |
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 |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
41 |
Open Access |
OpenAccess |
Notes |
239865 Cocoon; 335078 Colouratom; Fwo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:122227 |
Serial |
169 |
Permanent link to this record |
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Author |
Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.; |
Title |
Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
7 |
Issue |
7 |
Pages |
17109-17115 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
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 |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
Publication Date |
2015-09-24 |
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 |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
11 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 7.367; 2015 IF: 7.394 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:129434 |
Serial |
4175 |
Permanent link to this record |
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Author |
Albrecht, W.; Goris, B.; Bals, S.; Hutter, E.M.; Vanmaekelbergh, D.; van Huis, M.A.; van Blaaderen, A. |
Title |
Morphological and chemical transformations of single silica-coated CdSe/CdS nanorods upon fs-laser excitation |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
9 |
Issue |
9 |
Pages |
4810-4818 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Radiation-induced modifications of nanostructures are of fundamental interest and constitute a viable out-of-equilibrium approach to the development of novel nanomaterials. Herein, we investigated the structural transformation of silica-coated CdSe/CdS nanorods (NRs) under femtosecond (fs) illumination. By comparing the same nanorods before and after illumination with different fluences we found that the silica-shell did not only enhance the stability of the NRs but that the confinement of the NRs also led to novel morphological and chemical transformations. Whereas uncoated CdSe/CdS nanorods were found to sublimate under such excitations the silica-coated nanorods broke into fragments which deformed towards a more spherical shape. Furthermore, CdS decomposed which led to the formation of metallic Cd, confirmed by high-resolution electron microscopy and energy dispersive X-ray spectrometry (EDX), whereby an epitaxial interface with the remaining CdS lattice was formed. Under electron beam exposure similar transformations were found to take place which we followed in situ. |
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 |
000398954800022 |
Publication Date |
2017-03-23 |
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 |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
; The authors acknowledge financial support from the European Research Council under the European Unions Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. The authors furthermore acknowledge financial support from the European Research Council (ERC Starting Grant 335078-COLOURATOMS and ERC Consolidator Grant 683076 NANO-INSITU). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). This work was supported by the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant to B. G. The authors furthermore thank Dave J. van den Heuvel and Hans C. Gerritsen for use of the Thorlabs powermeter. We furthermore thank Ernest van der Wee for the simulation of the confocal point spread functions. ; ecas_sara |
Approved |
Most recent IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:142384UA @ admin @ c:irua:142384 |
Serial |
4670 |
Permanent link to this record |
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Author |
Pant, A.; Torun, E.; Chen, B.; Bhat, S.; Fan, X.; Wu, K.; Wright, D.P.; Peeters, F.M.; Soignard, E.; Sahin, H.; Tongay, S. |
Title |
Strong dichroic emission in the pseudo one dimensional material ZrS3 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
8 |
Issue |
8 |
Pages |
16259-16265 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light. |
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 |
000384531600018 |
Publication Date |
2016-08-09 |
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 |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
54 |
Open Access |
|
Notes |
; S. Tongay gratefully acknowledges support from NSF DMR-1552220. 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). HS is supported by a FWO postdoctoral fellowship. ; |
Approved |
Most recent IF: 7.367 |
Call Number ![sorted by Call Number field, ascending order (up)](img/sort_asc.gif) |
UA @ lucian @ c:irua:144656 |
Serial |
4116 |
Permanent link to this record |