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Author |
Vlasov, E.; Heyvaert, W.; Ni, B.; Van Gordon, K.; Girod, R.; Verbeeck, J.; Liz-Marzán, L.M.; Bals, S. |
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Title |
High-Throughput Morphological Chirality Quantification of Twisted and Wrinkled Gold Nanorods |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
ACS Nano |
Abbreviated Journal |
ACS Nano |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Chirality in gold nanostructures offers an exciting opportunity to tune their differential optical response to left- and right-handed circularly polarized light, as well as their interactions with biomolecules and living matter. However, tuning and understanding such interactions demands quantification of the structural features that are responsible for the chiral behavior. Electron tomography (ET) enables structural characterization at the single-particle level and has been used to quantify the helicity of complex chiral nanorods. However, the technique is time-consuming and consequently lacks statistical value. To address this issue, we introduce herein a high-throughput methodology that combines images acquired by secondary electron-based electron beam-induced current (SEEBIC) with quantitative image analysis. As a result, the geometric chirality of hundreds of nanoparticles can be quantified in less than 1 h. When combining the drastic gain in data collection efficiency of SEEBIC with a limited number of ET data sets, a better understanding of how the chiral structure of individual chiral nanoparticles translates into the ensemble chiroptical response can be reached. |
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Publication Date |
2024-04-26 |
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Series Issue |
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Edition |
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ISSN |
1936-0851 |
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Additional Links |
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Impact Factor |
17.1 |
Times cited |
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Open Access |
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Notes |
The authors acknowledge financial support by the European Research Council (ERC CoG No. 815128 REALNANO to S.B.) and from MCIN/AEI/10.13039/501100011033 (Grant PID2020-117779RB-I00 to L.M.L.-M and FPI Fellowship PRE2021-097588 to K.V.G.). Funded by the European Union under Project 101131111 − DELIGHT, JV acknowledges the eBEAM project supported by the European Union’s Horizon 2020 research and innovation program FETPROACT-EIC-07- 2020: emerging paradigms and communities. |
Approved |
Most recent IF: 17.1; 2024 IF: 13.942 |
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Call Number |
EMAT @ emat @ |
Serial |
9121 |
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Author |
Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C. |
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Title |
Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys. Rev. Lett. |
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Volume |
132 |
Issue |
18 |
Pages |
184001 |
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Keywords |
A1 Journal Article; CMT |
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Abstract |
Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic |
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Publication Date |
2024-04-30 |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
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Additional Links |
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Impact Factor |
8.6 |
Times cited |
1 |
Open Access |
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Notes |
We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). |
Approved |
Most recent IF: 8.6; 2024 IF: 8.462 |
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Call Number |
UA @ lucian @ |
Serial |
9122 |
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Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Capillary Condensation of Water in Graphene Nanocapillaries |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett. |
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Volume |
24 |
Issue |
18 |
Pages |
5625-5630 |
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Keywords |
A1 Journal Article; CMT |
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Abstract |
Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure.
To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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Publication Date |
2024-05-08 |
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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 |
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Impact Factor |
10.8 |
Times cited |
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Open Access |
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Notes |
This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. |
Approved |
Most recent IF: 10.8; 2024 IF: 12.712 |
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Call Number |
UA @ lucian @ |
Serial |
9123 |
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Author |
Albrechts, M.; Tsonev, I.; Bogaerts, A. |
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Title |
Investigation of O atom kinetics in O2plasma and its afterglow |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Plasma Sources Science and Technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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Volume |
33 |
Issue |
4 |
Pages |
045017 |
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Keywords |
A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate. |
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001209453500001 |
Publication Date |
2024-04-01 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
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Notes |
This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). |
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:205920 |
Serial |
9125 |
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Author |
Guerrero, R.M.; Lemir, I.D.; Carrasco, S.; Fernández-Ruiz, C.; Kavak, S.; Pizarro, P.; Serrano, D.P.; Bals, S.; Horcajada, P.; Pérez, Y. |
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Title |
Scaling-Up Microwave-Assisted Synthesis of Highly Defective Pd@UiO-66-NH2Catalysts for Selective Olefin Hydrogenation under Ambient Conditions |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
ACS Applied Materials & Interfaces |
Abbreviated Journal |
ACS Appl. Mater. Interfaces |
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Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
The need to develop green and cost-effective industrial catalytic processes has led to growing interest in preparing more robust, efficient, and selective heterogeneous catalysts at a large scale. In this regard, microwave-assisted synthesis is a fast method for fabricating heterogeneous catalysts (including metal oxides, zeolites, metal–organic frameworks, and supported metal nanoparticles) with enhanced catalytic properties, enabling synthesis scale-up. Herein, the synthesis of nanosized UiO-66-NH2 was optimized via a microwave-assisted hydrothermal method to obtain defective matrices essential for the stabilization of metal nanoparticles, promoting catalytically active sites for hydrogenation reactions (760 kg·m–3·day–1 space time yield, STY). Then, this protocol was scaled up in a multimodal microwave reactor, reaching 86% yield (ca. 1 g, 1450 kg·m–3·day–1 STY) in only 30 min. Afterward, Pd nanoparticles were formed in situ decorating the nanoMOF by an effective and fast microwave-assisted hydrothermal method, resulting in the formation of Pd@UiO-66-NH2 composites. Both the localization and oxidation states of Pd nanoparticles (NPs) in the MOF were achieved using high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), respectively. The optimal composite, loaded with 1.7 wt % Pd, exhibited an extraordinary catalytic activity (>95% yield, 100% selectivity) under mild conditions (1 bar H2, 25 °C, 1 h reaction time), not only in the selective hydrogenation of a variety of single alkenes (1-hexene, 1-octene, 1-tridecene, cyclohexene, and tetraphenyl ethylene) but also in the conversion of a complex mixture of alkenes (i.e., 1-hexene, 1-tridecene, and anethole). The results showed a powerful interaction and synergy between the active phase (Pd NPs) and the catalytic porous scaffold (UiO-66-NH2), which are essential for the selectivity and recyclability. |
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Publication Date |
2024-04-26 |
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Edition |
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ISSN |
1944-8244 |
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Additional Links |
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Impact Factor |
9.5 |
Times cited |
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Open Access |
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Notes |
The authors gratefully acknowledge financial support from “Comunidad de Madrid” and European Regional Development Fund-FEDER through the project HUB MADRID+CIRCULAR; the State Research Agency (MCIN/AEI /10.13039/501100011033) through the grant with reference number CEX2019-000931-M received in the 2019 call for “Severo Ochoa Centres of Excellence” and “María de Maeztu Units of Excellence” of the State Programme for Knowledge Generation and Scientific and Technological Strengthening of the R&D&I System; and MICIU through the project “NAPOLION” (PID2022-139956OB-I00). S.K. acknowledges the Flemish Fund for Scientific Research (FWO Vlaanderen) through a PhD research grant (1181124N). |
Approved |
Most recent IF: 9.5; 2024 IF: 7.504 |
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Call Number |
EMAT @ emat @ |
Serial |
9126 |
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Author |
Leinders, G.; Grendal, O.G.; Arts, I.; Bes, R.; Prozheev, I.; Orlat, S.; Fitch, A.; Kvashnina, K.; Verwerft, M. |
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Title |
Refinement of the uranium dispersion corrections from anomalous diffraction |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Journal of Applied Crystallography |
Abbreviated Journal |
J Appl Cryst |
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Volume |
57 |
Issue |
2 |
Pages |
284-295 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
The evolution of the uranium chemical state in uranium compounds, principally in the oxides, is of concern in the context of nuclear fuel degradation under storage and repository conditions, and in accident scenarios. The U–O system shows complicated phase relations between single-valence uranium dioxide (UO<sub>2</sub>) and different mixed-valence compounds (<italic>e.g.</italic>U<sub>4</sub>O<sub>9</sub>, U<sub>3</sub>O<sub>7</sub>and U<sub>3</sub>O<sub>8</sub>). To try resolving the electronic structure associated with unique atomic positions, a combined application of diffraction and spectroscopic techniques, such as diffraction anomalous fine structure (DAFS), can be considered. Reported here is the application of two newly developed routines for assessing a DAFS data set, with the aim of refining the uranium X-ray dispersion corrections. High-resolution anomalous diffraction data were acquired from polycrystalline powder samples of UO<sub>2</sub>(containing tetravalent uranium) and potassium uranate (KUO<sub>3</sub>, containing pentavalent uranium) using synchrotron radiation in the vicinity of the U<italic>L</italic><sub>3</sub>edge (17.17 keV). Both routines are based on an iterative refinement of the dispersion corrections, but they differ in either using the intensity of a selection of reflections or doing a full-pattern (Rietveld method) refinement. The uranium dispersion corrections obtained using either method are in excellent agreement with each other, and they show in great detail the chemical shifts and differences in fine structure expected for tetravalent and pentavalent uranium. This approach may open new possibilities for the assessment of other, more complicated, materials such as mixed-valence compounds. Additionally, the DAFS methodology can offer a significant resource optimization because each data set contains both structural (diffraction) and chemical (spectroscopy) information, which can avoid the requirement to use multiple experimental stations at synchrotron sources. |
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Wos |
001208800100008 |
Publication Date |
2024-04-01 |
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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 |
1600-5767 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.1 |
Times cited |
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Open Access |
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Notes |
FPS Economy, SF-CORMOD; |
Approved |
Most recent IF: 6.1; 2024 IF: 2.495 |
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Call Number |
EMAT @ emat @c:irua:206011 |
Serial |
9127 |
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Author |
Van Gordon, K.; Ni, B.; Girod, R.; Mychinko, M.; Bevilacqua, F.; Bals, S.; Liz‐Marzán, L.M. |
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Title |
Single Crystal and Pentatwinned Gold Nanorods Result in Chiral Nanocrystals with Reverse Handedness |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Angewandte Chemie International Edition |
Abbreviated Journal |
Angew Chem Int Ed |
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Pages |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Handedness is an essential attribute of chiral nanocrystals, having a major influence on their properties. During chemical growth, the handedness of nanocrystals is usually tuned by selecting the corresponding enantiomer of chiral molecules involved in asymmetric growth, often known as chiral inducers. We report that, even using the same chiral inducer enantiomer, the handedness of chiral gold nanocrystals can be reversed by using Au nanorod seeds with either single crystalline or pentatwinned structure. This effect holds for chiral growth induced both by amino acids and by chiral micelles. Although it was challenging to discern the morphological handedness for<italic>L</italic>‐cystine‐directed particles, even using electron tomography, both cases showed circular dichroism bands of opposite sign, with nearly mirrored chiroptical signatures for chiral micelle‐directed growth, along with quasi‐helical wrinkles of inverted handedness. These results expand the chiral growth toolbox with an effect that might be exploited to yield a host of interesting morphologies with tunable optical properties. |
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Wos |
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Publication Date |
2024-05-24 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1433-7851 |
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Additional Links |
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Impact Factor |
16.6 |
Times cited |
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Open Access |
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Notes |
Ana Sánchez-Iglesias is acknowledged for support in the synthesis of pentatwinned gold nanorods. The authors acknowledge financial support by the European Research Council (ERC CoG No. 815128 REALNANO to S.B.), from MCIN/AEI/10.13039/501100011033 (Grant PID2020- 117779RB-I00 to L.M.L.-M and FPI Fellowship PRE2021- 097588 to K.V.G.), and by KU Leuven (C14/22/085). This work has been funded by the European Union under Project 101131111—DELIGHT. Funding for open access charge: Universidade de Vigo/ CRUE-CISUG. |
Approved |
Most recent IF: 16.6; 2024 IF: 11.994 |
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Call Number |
EMAT @ emat @ |
Serial |
9129 |
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Author |
Cioni, M.; Delle Piane, M.; Polino, D.; Rapetti, D.; Crippa, M.; Arslan Irmak, E.; Van Aert, S.; Bals, S.; Pavan, G.M. |
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Title |
Sampling real-time atomic dynamics in metal nanoparticles by combining experiments, simulations, and machine learning |
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A1 Journal article |
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Year |
2024 |
Publication |
Advanced Science |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental advances allow obtaining atomic-resolution snapshots of the NPs in realistic regimes, but data acquisition limitations hinder the experimental reconstruction of the atomic dynamics present within them. Molecular simulations have the advantage that these allow directly tracking the motion of atoms over time. However, these typically start from ideal/perfect NP structures and, suffering from sampling limits, provide results that are often dependent on the initial/putative structure and remain purely indicative. Here, by combining state-of-the-art experimental and computational approaches, how it is possible to tackle the limitations of both approaches and resolve the atomistic dynamics present in metal NPs in realistic conditions is demonstrated. Annular dark-field scanning transmission electron microscopy enables the acquisition of ten high-resolution images of an Au NP at intervals of 0.6 s. These are used to reconstruct atomistic 3D models of the real NP used to run ten independent molecular dynamics simulations. Machine learning analyses of the simulation trajectories allow resolving the real-time atomic dynamics present within the NP. This provides a robust combined experimental/computational approach to characterize the structural dynamics of metal NPs in realistic conditions. Experimental and computational techniques are bridged to unveil atomic dynamics in gold nanoparticles (NPs), using annular dark-field scanning transmission electron microscopy and molecular dynamics simulations informed by machine learning. The approach provides unprecedented insights into the real-time structural behaviors of NPs, merging state-of-the-art techniques to accurately characterize their dynamics under realistic conditions. image |
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Wos |
001206888000001 |
Publication Date |
2024-04-24 |
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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 |
2198-3844 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
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Notes |
This work was supported by the funding received by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 818776- DYNAPOL, no. 770887 PICOMETRICS and no. 815128 REALNANO). The authors also acknowledge the computational resources provided by the Swiss National Supercomputing Center (CSCS), by CINECA, and the Research Foundation Flanders (FWO, Belgium) G.0346.21N. |
Approved |
Most recent IF: 15.1; 2024 IF: 9.034 |
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Call Number |
UA @ admin @ c:irua:205442 |
Serial |
9171 |
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Author |
Arisnabarreta, N.; Hao, Y.; Jin, E.; Salame, A.; Muellen, K.; Robert, M.; Lazzaroni, R.; Van Aert, S.; Mali, K.S.; De Feyter, S. |
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Title |
Single-layered imine-linked porphyrin-based two-dimensional covalent organic frameworks targeting CO₂ reduction |
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A1 Journal article |
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Year |
2024 |
Publication |
Advanced energy materials |
Abbreviated Journal |
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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; Electron microscopy for materials research (EMAT) |
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Abstract |
The reduction of carbon dioxide (CO2) using porphyrin-containing 2D covalent organic frameworks (2D-COFs) catalysts is widely explored nowadays. While these framework materials are normally fabricated as powders followed by their uncontrolled surface heterogenization or directly grown as thin films (thickness >200 nm), very little is known about the performance of substrate-supported single-layered (approximate to 0.5 nm thickness) 2D-COFs films (s2D-COFs) due to its highly challenging synthesis and characterization protocols. In this work, a fast and straightforward fabrication method of porphyrin-containing s2D-COFs is demonstrated, which allows their extensive high-resolution visualization via scanning tunneling microscopy (STM) in liquid conditions with the support of STM simulations. The as-prepared single-layered film is then employed as a cathode for the electrochemical reduction of CO2. Fe porphyrin-containing s2D-COF@graphite used as a single-layered heterogeneous catalyst provided moderate-to-high carbon monoxide selectivity (82%) and partial CO current density (5.1 mA cm(-2)). This work establishes the value of using single-layered films as heterogene ous catalysts and demonstrates the possibility of achieving high performance in CO2 reduction even with extremely low catalyst loadings. |
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Wos |
001177577200001 |
Publication Date |
2024-02-28 |
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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 |
1614-6832; 1614-6840 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
27.8 |
Times cited |
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Open Access |
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Notes |
N.A. acknowledges a postdoctoral fellowship from the Research Foundation- Flanders (FWO) via grant 12ZS623N. S.D.F. acknowledges support from FWO (G0A4120N, G0H2122N, G0A5U24N), KU Leuven Internal Funds (grants C14/18/06, C14/19/079, C14/23/090), European Union under the Horizon Europe grant 101046231 (FantastiCOF), and M-ERA.NET via FWO (G0K9822N). S.D.F., K.M., Y.H., R.L., and S.V.A. were thankful to the FWO and FNRS for the financial support through the EOS program (grant 30489208, 40007495). Research in Mons was also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif- CÉCI, and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). E.J. appreciated the support from the Alexander von Humboldt Foundation, the Max Planck Society, the FLAG-ERA Grant OPERA by DFG 437130745, the National Natural Science Foundation of China (22288101), and the 111 Project (B17020). Partial financial support to M.R. from the Institut Universitaire de France (IUF) was warmly thanked. |
Approved |
Most recent IF: 27.8; 2024 IF: 16.721 |
| |
Call Number |
UA @ admin @ c:irua:204856 |
Serial |
9172 |
| Permanent link to this record |
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|
Author |
Tong, J.; Fu, Y.; Domaretskiy, D.; Della Pia, F.; Dagar, P.; Powell, L.; Bahamon, D.; Huang, S.; Xin, B.; Costa Filho, R.N.; Vega, L.F.; Grigorieva, I.V.; Peeters, F.M.; Michaelides, A.; Lozada-Hidalgo, M. |
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Title |
Control of proton transport and hydrogenation in double-gated graphene |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Nature |
Abbreviated Journal |
Nature |
| |
Volume |
630 |
Issue |
8017 |
Pages |
619-624 |
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Keywords |
A1 Journal Article; Condensed Matter Theory (CMT) ; |
| |
Abstract |
The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can chemically adsorb on graphene and hydrogenate it, inducing a conductor–insulator transition that has been explored intensively in graphene electronic devices. However, both processes face energy barriersand various strategies have been proposed to accelerate proton transport, for example by introducing vacancies, incorporating catalytic metalsor chemically functionalizing the lattice. But these techniques can compromise other properties, such as ion selectivity or mechanical stability. Here we show that independent control of the electric field,<italic>E</italic>, at around 1 V nm<sup>−1</sup>, and charge-carrier density,<italic>n</italic>, at around 1 × 10<sup>14</sup> cm<sup>−2</sup>, in double-gated graphene allows the decoupling of proton transport from lattice hydrogenation and can thereby accelerate proton transport such that it approaches the limiting electrolyte current for our devices. Proton transport and hydrogenation can be driven selectively with precision and robustness, enabling proton-based logic and memory graphene devices that have on–off ratios spanning orders of magnitude. Our results show that field effects can accelerate and decouple electrochemical processes in double-gated 2D crystals and demonstrate the possibility of mapping such processes as a function of<italic>E</italic>and<italic>n</italic>, which is a new technique for the study of 2D electrode–electrolyte interfaces. |
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Place of Publication |
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Wos |
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Publication Date |
2024-06-20 |
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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 |
0028-0836 |
ISBN |
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Additional Links |
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Impact Factor |
64.8 |
Times cited |
|
Open Access |
|
| |
Notes |
This work was supported by UKRI (EP/X017745: M.L.-H; EP/X035891: A.M.), the Directed Research Projects Program of the Research and Innovation Center for Graphene and 2D Materials at Khalifa University (RIC2D-D001: M.L.-H., L.F.V. and D.B.), The Royal Society (URF\R1\201515: M.L.-H.) and the European Research Council (101071937: A.M.). Part of this work was supported by the Flemish Science Foundation (FWO-Vl, G099219N). A.M. acknowledges access to the UK national high-performance computing service (ARCHER2). |
Approved |
Most recent IF: 64.8; 2024 IF: 40.137 |
| |
Call Number |
CMT @ cmt @ |
Serial |
9247 |
| Permanent link to this record |
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Author |
Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M. |
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Title |
30-band k\cdot p model of electron and hole states in silicon quantum wells |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
88 |
Issue |
20 |
Pages |
205306 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states. |
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Place of Publication |
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Language |
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Wos |
000327161500007 |
Publication Date |
2013-11-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
|
| |
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Belgian Science Policy (IAP), the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:112704 |
Serial |
18 |
| Permanent link to this record |
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Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085444-85448 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface. |
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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 |
000315482900007 |
Publication Date |
2013-02-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
169 |
Open Access |
|
| |
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), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107071 |
Serial |
60 |
| Permanent link to this record |
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Author |
Sahin, H.; Peeters, F.M. |
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Title |
Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
87 |
Issue |
8 |
Pages |
085423-85429 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423 |
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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 |
000315146500008 |
Publication Date |
2013-02-19 |
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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 |
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 |
281 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). 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 Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107663 |
Serial |
62 |
| Permanent link to this record |
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Author |
van Cleempoel, A.; Gijbels, R.; van den Heuvel, H.; Claeys, M. |
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Title |
Analysis of C60 and C70 oxides by HPLC and low- and high-energy collision-induced dissocation tandem mass spectrometry |
Type |
P1 Proceeding |
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Year |
1997 |
Publication |
Proceedings Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, 191th Meeting of the Electrochemical Society, Montreal, Canada, 4-9 May 1997 |
Abbreviated Journal |
|
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Volume |
4 |
Issue |
|
Pages |
783-800 |
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Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Wos |
A1997BJ44R00081 |
Publication Date |
0000-00-00 |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:19150 |
Serial |
99 |
| Permanent link to this record |
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Author |
Shanenko, A.A.; Croitoru, M.D.; Mints, R.G.; Peeters, F.M. |
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Title |
Andreev-type states induced by quantum confinement |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques |
Abbreviated Journal |
J Surf Investig-X-Ra |
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Volume |
2 |
Issue |
4 |
Pages |
611-615 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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Abstract |
The properties of a clean superconductor with nanoscale dimensions are governed by quantum confinement of the electrons. This results in a spatially inhomogeneous superconducting condensate and in the formation of new Andreev-type quasiparticle states. These states are mainly located beyond regions where the superconducting condensate is enhanced. A numerical self-consistent solution of the Bogoliubov-de Gennes equations for a cylindrical metallic nanowire shows that these new Andreev-type states decrease the ratio of the energy gap to the critical temperature. |
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Place of Publication |
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Wos |
000262864600021 |
Publication Date |
2008-08-09 |
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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 |
1027-4510;1819-7094; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:75991 |
Serial |
113 |
| Permanent link to this record |
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Author |
Sahin, H.; Tongay, S.; Horzum, S.; Fan, W.; Zhou, J.; Li, J.; Wu, J.; Peeters, F.M. |
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Title |
Anomalous Raman spectra and thickness-dependent electronic properties of WSe2 |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
16 |
Pages |
165409-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Typical Raman spectra of transition-metal dichalcogenides (TMDs) display two prominent peaks, E-2g and A(1g), that are well separated from each other. We find that these modes are degenerate in bulk WSe2 yielding one single Raman peak in contrast to other TMDs. As the dimensionality is lowered, the observed peak splits in two. In contrast, our ab initio calculations predict that the degeneracy is retained even for WSe2 monolayers. Interestingly, for minuscule biaxial strain, the degeneracy is preserved, but once the crystal symmetry is broken by a small uniaxial strain, the degeneracy is lifted. Our calculated phonon dispersion for uniaxially strained WSe2 shows a good match to the measured Raman spectrum, which suggests that uniaxial strain exists in WSe2 flakes, possibly induced during the sample preparation and/or as a result of the interaction between WSe2 and the substrate. Furthermore, we find that WSe2 undergoes an indirect-to-direct band-gap transition from bulk to monolayers, which is ubiquitous for semiconducting TMDs. These results not only allow us to understand the vibrational and electronic properties of WSe2, but also point to effects of the interaction between the monolayer TMDs and the substrate on the vibrational and electronic properties. DOI: 10.1103/PhysRevB.87.165409 |
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Wos |
000317195400007 |
Publication Date |
2013-04-05 |
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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 |
365 |
Open Access |
|
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. is supported by the FWO Pegasus Marie Curie Long Fellowship program. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108471 |
Serial |
134 |
| Permanent link to this record |
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Author |
Grujić, M.; Tadić, M.; Peeters, F.M. |
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Title |
Antiferromagnetism in hexagonal graphene structures : rings versus dots |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
8 |
Pages |
085434-85436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Themean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that both types of structures can have a larger antiferromagnetic interaction as compared with hexagonal dots. This difference could be partially ascribed to the larger number of zigzag edges per unit area in rings than in dots. Furthermore, edge states localized on the inner ring edge are found to hybridize differently than the edge states of dots, which results in important differences in the magnetism of graphene rings and dots. The largest staggered magnetization is found when the outer edge has a zigzag shape. However, narrow rings with armchair outer edge are found to have larger staggered magnetization than zigzag hexagons. The edge defects are shown to have the least effect on magnetization when the outer ring edge is armchair shaped. DOI: 10.1103/PhysRevB.87.085434 |
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Wos |
000315146600005 |
Publication Date |
2013-02-20 |
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Series Editor |
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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 EuroGRAPHENE programme of the ESF (project CONGRAN), the Serbian Ministry of Education, Science, and Technological Development, and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:107661 |
Serial |
137 |
| Permanent link to this record |
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Author |
Matulis, A.; Masir, M.R.; Peeters, F.M. |
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Title |
Application of optical beams to electrons in graphene |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
83 |
Issue |
11 |
Pages |
115458-115458,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The technique of beam optics is applied to the description of the wave function of Dirac electrons. This approach is illustrated by considering electron transmission through simple nonhomogeneous structures, such as flat and bent p-n junctions and superlattices. We found that a convex p-n junction compresses the beam waist, while a concave interface widens it without loosing its focusing properties. At a flat p-n junction the waist of the transmitted Gaussian beam can be narrowed or widened, depending on the angle of incidence. A general condition is derived for the occurrence of beam collimation in a superlattice which is less stringent than previous discussed. |
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Wos |
000288896400013 |
Publication Date |
2011-03-29 |
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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 |
13 |
Open Access |
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Notes |
; This research was supported by the Flemish Science Foundation (Grant No. FWO-Vl), by the Belgian Science policy (IAP), and (in part) by the Lithuanian Science Council under project No. MIP-79/2010. ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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Call Number |
UA @ lucian @ c:irua:89377 |
Serial |
142 |
| Permanent link to this record |
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Author |
Deng, S.; Verbruggen, S.W.; He, Z.; Cott, D.J.; Vereecken, P.M.; Martens, J.A.; Bals, S.; Lenaerts, S.; Detavernier, C. |
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Title |
Atomic layer deposition-based synthesis of photoactive TiO2 nanoparticle chains by using carbon nanotubes as sacrificial templates |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
4 |
Issue |
23 |
Pages |
11648-11653 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Highly ordered and self supported anatase TiO2 nanoparticle chains were fabricated by calcining conformally TiO2 coated multi-walled carbon nanotubes (MWCNTs). During annealing, the thin tubular TiO2 coating that was deposited onto the MWCNTs by atomic layer deposition (ALD) was transformed into chains of TiO2 nanoparticles ([similar]12 nm diameter) with an ultrahigh surface area (137 cm2 per cm2 of substrate), while at the same time the carbon from the MWCNTs was removed. Photocatalytic tests on the degradation of acetaldehyde proved that these forests of TiO2 nanoparticle chains are highly photoactive under UV light because of their well crystallized anatase phase. |
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Wos |
000332470000017 |
Publication Date |
2014-02-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
45 |
Open Access |
Not_Open_Access |
| |
Notes |
; The authors wish to thank the Research Foundation – Flanders (FWO) and UGENT-GOA-01G01513 for financial support. The authors acknowledge the European Research Council for funding under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC grant agreement no. 239865-COCOON and no. 246791-COUNTATOMS. JAM acknowledges the Flemish government for long-term structural funding (Methusalem). ; |
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
| |
Call Number |
UA @ lucian @ c:irua:117298 |
Serial |
168 |
| Permanent link to this record |
| |
|
| |
|
Author |
van Dyck, D.; Van Aert, S.; Croitoru, M. |
| |
Title |
Atomic resolution electron tomography: a dream? |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
International journal of materials research |
Abbreviated Journal |
Int J Mater Res |
| |
Volume |
97 |
Issue |
7 |
Pages |
872-879 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
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Editor |
|
| |
Language |
|
Wos |
000239916700003 |
Publication Date |
2013-12-09 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1862-5282;2195-8556; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
0.681 |
Times cited |
6 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 0.681; 2006 IF: NA |
| |
Call Number |
UA @ lucian @ c:irua:60965 |
Serial |
176 |
| Permanent link to this record |
| |
|
| |
|
Author |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
| |
Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
| |
Volume |
3 |
Issue |
897 |
Pages |
897 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
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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 |
|
| |
Language |
|
Wos |
000306099900024 |
Publication Date |
2012-06-12 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
12.124 |
Times cited |
90 |
Open Access |
|
| |
Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
| |
Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
| Permanent link to this record |
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|
| |
|
Author |
Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
| |
Title |
Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
86 |
Issue |
16 |
Pages |
165207 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| |
Abstract |
The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen. |
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Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
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Editor |
|
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Language |
|
Wos |
000310131300008 |
Publication Date |
2012-10-22 |
| |
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 |
7 |
Open Access |
|
| |
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| |
Call Number |
UA @ lucian @ c:irua:101780 |
Serial |
202 |
| Permanent link to this record |
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| |
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Author |
Leus, K.; Concepcion, P.; Vandichel, M.; Meledina, M.; Grirrane, A.; Esquivel, D.; Turner, S.; Poelman, D.; Waroquier, M.; Van Speybroeck, V.; Van Tendeloo, G.; García, H.; Van Der Voort, P.; |
| |
Title |
Au@UiO-66 : a base free oxidation catalyst |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
| |
Volume |
5 |
Issue |
5 |
Pages |
22334-22342 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
We present the in situ synthesis of Au nanoparticles within the Zr based Metal Organic Framework, UiO-66. The resulting Au@UiO-66 materials were characterized by means of N-2 sorption, XRPD, UV-Vis, XRF, XPS and TEM analysis. The Au nanoparticles (NP) are homogeneously distributed along the UiO-66 host matrix when using NaBH4 or H-2 as reducing agents. The Au@UiO-66 materials were evaluated as catalysts in the oxidation of benzyl alcohol and benzyl amine employing O-2 as oxidant. The Au@MOF materials exhibit a very high selectivity towards the ketone (up to 100%). Regenerability and stability tests demonstrate that the Au@UiO-66 catalyst can be recycled with a negligible loss of Au species and no loss of crystallinity. In situ IR measurements of UiO-66 and Au@UiO-66-NaBH4, before and after treatment with alcohol, showed an increase in IR bands that can be assigned to a combination of physisorbed and chemisorbed alcohol species. This was confirmed by velocity power spectra obtained from the molecular dynamics simulations. Active peroxo and oxo species on Au could be visualized with Raman analysis. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000350643700005 |
Publication Date |
2015-02-19 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.108 |
Times cited |
38 |
Open Access |
|
| |
Notes |
FWO; Hercules; 246791 COUNTATOMS; IAP-PAI |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
| |
Call Number |
c:irua:125431 |
Serial |
207 |
| Permanent link to this record |
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| |
|
Author |
Ullah, S.; Hussain, A.; Syed, W.A.; Saqlain, M.A.; Ahmad, I.; Leenaerts, O.; Karim, A. |
| |
Title |
Band-gap tuning of graphene by Be doping and Be, B co-doping : a DFT study |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
| |
Volume |
5 |
Issue |
5 |
Pages |
55762-55773 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and Be and boron (B) co-doped graphene systems. We observed that not only the concentration of impurity atoms is important to tune the band-gap to some desired level, but also the specific substitution sites play a key role. In our system, which consists of 32 atoms, a maximum of 4Be and, in the co-doped state, 2Be and 3B atom substitutions are investigated. Both dopants are electron deficient relative to C atoms and cause the Fermi level to shift downward (p-type doping). A maximum band gap of 1.44 eV can be achieved on incorporation of 4Be atoms. The introduction of Be is more sensitive in terms of geometry and stability than B. However, in opening the energy gap, Be is more effective than B and N (nitrogen). Our results offer the possibility to modify the band-gap of graphene sufficiently for utilization in diverse electronic device applications. |
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Address |
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000357803200018 |
Publication Date |
2015-06-17 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.108 |
Times cited |
33 |
Open Access |
|
| |
Notes |
; ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
| |
Call Number |
c:irua:127167 |
Serial |
216 |
| Permanent link to this record |
| |
|
| |
|
Author |
Barnabé, A.; Millange, F.; Maignan, A.; Hervieu, M.; Raveau, B.; Van Tendeloo, G.; Laffez, P. |
| |
Title |
Barium-based manganites Ln1-xBaxMnO3 with Ln = {Pr, La}: phase transitions and magnetoresistance properties |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Chem. mater. |
Abbreviated Journal |
Chem Mater |
| |
Volume |
10 |
Issue |
|
Pages |
252-259 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000071624400037 |
Publication Date |
2002-07-26 |
| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.466 |
Times cited |
48 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 9.466; 1998 IF: 3.359 |
| |
Call Number |
UA @ lucian @ c:irua:25689 |
Serial |
220 |
| Permanent link to this record |
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|
| |
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Author |
Degani, M.H.; Farias, G.A.; Peeters, F.M. |
| |
Title |
Bound states and lifetime of an electron on a bulk helium surface |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
72 |
Issue |
12 |
Pages |
125408-125408,7 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
We propose an effective potential for an excess electron near the helium liquid-vapor interface that takes into account the diffuseness of the liquid-vapor interface and the classical image potential. The splitting of the first two excited states of the excess electron bound to the helium liquid-vapor interface as a function of an external constant electric field applied perpendicular to the interface is in excellent agreement with recent experiments. The effect of a parallel magnetic field on the energy levels are calculated. Single-electron tunneling of the electron out of its surface state is studied as a function of the electric field applied to the system. We found that the tunneling time has a linear dependence on the electric field. |
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000232229400125 |
Publication Date |
2005-09-06 |
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Series Editor |
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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 |
11 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
| |
Call Number |
UA @ lucian @ c:irua:94719 |
Serial |
251 |
| Permanent link to this record |
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Author |
de Sousa, A.A.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
| |
Title |
Braess paradox at the mesoscopic scale |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
88 |
Issue |
24 |
Pages |
245417-6 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
We theoretically demonstrate that the transport inefficiency recently found experimentally for branched-out mesoscopic networks can also be observed in a quantum ring of finite width with an attached central horizontal branch. This is done by investigating the time evolution of an electron wave packet in such a system. Our numerical results show that the conductivity of the ring does not necessary improve if one adds an extra channel. This ensures that there exists a quantum analog of the Braess paradox, originating from quantum scattering and interference. |
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Address |
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000328680500011 |
Publication Date |
2013-12-17 |
| |
Series Editor |
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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 |
17 |
Open Access |
|
| |
Notes |
; This work was financially supported by PRONEX/CNPq/FUNCAP and the bilateral project CNPq-FWO. Discussions with J. S. Andrade, Jr. are gratefully acknowledged. A. A. S. has been financially supported by CAPES, under PDSE Contract No. BEX 7177/13-5. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
| |
Call Number |
UA @ lucian @ c:irua:113705 |
Serial |
253 |
| Permanent link to this record |
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| |
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Author |
Xu, B.; Milošević, M.V.; Peeters, F.M. |
| |
Title |
Calorimetric properties of mesoscopic superconducting disks, rings, and cylinders |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
81 |
Issue |
6 |
Pages |
064501,1-064501,10 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
The thermal signatures of superconductivity in mesoscopic disks, rings and cylinders are calculated within the Ginzburg-Landau theory. In an applied perpendicular magnetic field H the heat capacity of mesoscopic samples shows a strong dependence on the realized vortex state; discontinuities are found at the critical field for different vorticities, as well as at the superconducting-to-normal state transition. The same applies to the intermediate state of type-I superconductors. Even the subtle changes in the fluxoid distribution inside the sample leave clear signatures on heat capacity, which is particularly useful for fully three-dimensional samples whose interior is often inaccessible by magnetometry. The heat-capacity jump ΔC(H) at the critical temperature exhibits quasiperiodic modulations as a function of magnetic field. In mesoscopic superconducting rings, these oscillations provide calorimetric verification of the Little-Parks effect. |
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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 |
000274998100091 |
Publication Date |
2010-02-01 |
| |
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 |
17 |
Open Access |
|
| |
Notes |
; We are grateful to O. Bourgeois for useful discussions. This work was supported by the Flemish Science Foundation (FWO-VI), the Interuniversity Attraction Poles (IAP) Program-Belgian State-Belgian Science Policy, ESF-JSPS NES program and the ESF-AQDJJ network. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
| |
Call Number |
UA @ lucian @ c:irua:81766 |
Serial |
271 |
| Permanent link to this record |
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| |
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Author |
Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M. |
| |
Title |
Carbon clusters: from ring structures to nanographene |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
81 |
Issue |
19 |
Pages |
195414,1-195414,12 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges. |
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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 |
000278142000103 |
Publication Date |
2010-05-10 |
| |
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 |
55 |
Open Access |
|
| |
Notes |
; This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
| |
Call Number |
UA @ lucian @ c:irua:83385 |
Serial |
278 |
| Permanent link to this record |
| |
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| |
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Author |
Peeters, F.M.; Wu, X.; Devreese, J.T.; Langerak, C.J.G.M.; Singleton, J.; Barnes, D.J.; Nicholas, R.J. |
| |
Title |
Carrier-concentration-dependent polaron cyclotron resonance in GaAs-heterostructures |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
Physical review: B |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
45 |
Issue |
|
Pages |
4296-4300 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
A1992HF82800041 |
Publication Date |
2002-07-27 |
| |
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 |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.736 |
Times cited |
46 |
Open Access |
|
| |
Notes |
|
Approved |
|
| |
Call Number |
UA @ lucian @ c:irua:2890 |
Serial |
283 |
| Permanent link to this record |
