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Records |
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Author |
Gonzalez, V.; Cotte, M.; Vanmeert, F.; de Nolf, W.; Janssens, K. |
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Title |
X-ray diffraction mapping for cultural heritage science : a review of experimental configurations and applications |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
26 |
Issue  |
26 |
Pages |
1703-1719 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
X-ray diffraction (XRD) mapping consists in the acquisition of XRD patterns at each pixel (or voxel) of an area (or volume). The spatial resolution ranges from the micrometer (mu XRD) to the millimeter (MA-XRD) scale, making the technique relevant for tiny samples up to large objects. Although XRD is primarily used for the identification of different materials in (complex) mixtures, additional information regarding the crystallite size, their orientation, and their in-depth distribution can also be obtained. Through mapping, these different types of information can be located on the studied sample/object. Cultural heritage objects are usually highly heterogeneous, and contain both original and later (degradation, conservation) materials. Their structural characterization is required both to determine ancient manufacturing processes and to evaluate their conservation state. Together with other mapping techniques, XRD mapping is increasingly used for these purposes. Here, the authors review applications as well as the various configurations for XRD mapping (synchrotron/laboratory X-ray source, poly-/monochromatic beam, micro/macro beam, 2D/3D, transmission/reflection mode). On-going hardware and software developments will further establish the technique as a key tool in heritage science. |
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Wos |
000501927300001 |
Publication Date |
2019-10-14 |
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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 |
0947-6539 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
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Open Access |
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Notes |
; M.C. thanks the KNAW for supporting her stays in the Netherlands through the Descartes Huygens price. V.G. and M.C. thank the Center of Research and Restoration of French Museums (C2RMF), Paris and in particular Myriam Eveno, for the collaboration on Rembrandt's impastos (Figure 7). M.C. is indebted to the Afghan government, NRICPT and in particular, Yoko Taniguchi for providing samples shown in Figure 5. K.J. and F.V. acknowledge the University of Antwerp Research Council for financial support via GOA project SolarPaint as well as InterReg project Smart*Light. FWO projects G057419N and G056619N are also acknowledged. The authors also wish to acknowledge the Van Gogh and Kroller-Muller museums, the Rijksmuseum, the Royal Museum of Fine Arts Antwerp and the Louvre museum for the constructive and inspiring collaborations in the past decade. Various beam lines and the staff at ESRF and DESY are thanked for providing beam time and support during experiments. ; |
Approved |
Most recent IF: 5.317 |
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Call Number |
UA @ admin @ c:irua:165061 |
Serial |
5911 |
| Permanent link to this record |
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Author |
Vervloessem, E.; Aghaei, M.; Jardali, F.; Hafezkhiabani, N.; Bogaerts, A. |
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Title |
Plasma-Based N2Fixation into NOx: Insights from Modeling toward Optimum Yields and Energy Costs in a Gliding Arc Plasmatron |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
8 |
Issue |
26 |
Pages |
9711-9720 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma technology provides a sustainable, fossil-free method for N2 fixation, i.e., the conversion of inert atmospheric N2 into valuable substances, such as NOx or ammonia. In this work, we present a novel gliding arc plasmatron at atmospheric pressure for NOx production at different N2/O2 gas feed ratios, offering a promising NOx yield of 1.5% with an energy cost of 3.6 MJ/mol NOx produced. To explain the underlying mechanisms, we present a chemical kinetics model, validated by experiments, which provides insight into the NOx formation pathways and into the ambivalent role of the vibrational kinetics. This allows us to pinpoint the factors limiting the yield and energy cost, which can help to further improve the process. |
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Wos |
000548456600013 |
Publication Date |
2020-07-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2168-0485 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Herculesstichting; Universiteit Antwerpen; Vlaamse regering; H2020 European Research Council, 810182 ; N2 Applied; Excellence of Science FWO – FNRS project, 30505023 GoF9618n ; |
Approved |
Most recent IF: 8.4; 2020 IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:170138 |
Serial |
6392 |
| Permanent link to this record |
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Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
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Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
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Wos |
000546391600032 |
Publication Date |
2020-05-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.9 |
Times cited |
20 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
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Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
| Permanent link to this record |
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Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
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Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
125 |
Issue |
26 |
Pages |
14409-14415 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
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Language |
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Wos |
000672734100027 |
Publication Date |
2021-06-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
| Permanent link to this record |
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Author |
Craco, L.; Carara, S.S.; Barboza, E. da S.; Milošević, M.V.; Pereira, T.A.S. |
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Title |
Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
RSC advances |
Abbreviated Journal |
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Volume |
13 |
Issue |
26 |
Pages |
17907-17913 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals. |
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Wos |
001008414700001 |
Publication Date |
2023-06-13 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.9; 2023 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:197317 |
Serial |
8861 |
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Author |
Radi, A.; Khalil-Allafi, J.; Etminanfar, M.R.; Pourbabak, S.; Schryvers, D.; Amin-Ahmadi, B. |
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Title |
Influence of stress aging process on variants of nano-N4Ti3precipitates and martensitic transformation temperatures in NiTi shape memory alloy |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Materials & design |
Abbreviated Journal |
Mater Design |
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Volume |
262 |
Issue |
262 |
Pages |
74-81 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In this study, the effect of a stress aging process on the microstructure and martensitic phase transformation of NiTi shape memory alloy has been investigated. NiTi samples were aged at 450 degrees C for 1 h and 5 h under different levels of external tensile stress of 15, 60 and 150 MPa. Transmission electron microscopy (TEM) was used to characterize different variants and morphology of precipitates. The results show that application of all stress levels restricts the formation of precipitates variants in the microstructure after I h stress aging process. However, all variants can be detected by prolonging aging time to 5 h at 15 MPa stress level and the variants formation is again restricted by increasing the stress level. Moreover, the stress aging process resulted in changing the shape of precipitates in comparison with that of the stress-free aged samples. Coffee-bean shaped morphologies were detected for precipitates in all stress levels. According to the Differential Scanning Calorimetry (DSC) results, the martensite start temperature (M-s) on cooling shifts to higher temperatures with increasing the tensile stress during the aging process. This can be related to the change ofaustenite to martensite interface energy due to the different volume fractions and variants of precipitates. (c) 2018 Elsevier Ltd. All rights reserved. |
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Wos |
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Publication Date |
2018-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0264-1275 |
ISBN |
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Additional Links |
UA library record; ; WoS full record; WoS citing articles |
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Impact Factor |
4.364 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.364 |
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Call Number |
UA @ lucian @ c:irua:149854 |
Serial |
4938 |
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Author |
Peeters, H.; Keulemans, M.; Nuyts, G.; Vanmeert, F.; Li, C.; Minjauw, M.; Detavernier, C.; Bals, S.; Lenaerts, S.; Verbruggen, S.W. |
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Title |
Plasmonic gold-embedded TiO2 thin films as photocatalytic self-cleaning coatings |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Catalysis B-Environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
267 |
Issue |
267 |
Pages |
118654 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Transparent photocatalytic TiO2 thin films hold great potential in the development of self-cleaning glass sur-
faces, but suffer from a poor visible light response that hinders the application under actual sunlight. To alleviate this problem, the photocatalytic film can be modified with plasmonic nanoparticles that interact very effectively with visible light. Since the plasmonic effect is strongly concentrated in the near surroundings of the nano- particle surface, an approach is presented to embed the plasmonic nanostructures in the TiO2 matrix itself, rather than deposit them loosely on the surface. This way the interaction interface is maximised and the plasmonic effect can be fully exploited. In this study, pre-fabricated gold nanoparticles are made compatible with the organic medium of a TiO2 sol-gel coating suspension, resulting in a one-pot coating suspension. After spin coating, homogeneous, smooth, highly transparent and photoactive gold-embedded anatase thin films are ob- tained. |
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Wos |
000518865300002 |
Publication Date |
2020-01-18 |
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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 |
0926-3373 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
22.1 |
Times cited |
57 |
Open Access |
OpenAccess |
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Notes |
H.P. is grateful to the Research Foundation Flanders (FWO) for an aspirant PhD scholarship. |
Approved |
Most recent IF: 22.1; 2020 IF: 9.446 |
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Call Number |
EMAT @ emat @c:irua:165616 |
Serial |
5446 |
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Author |
Thomassen, G.; Van Dael, M.; Van Passel, S. |
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Title |
The potential of microalgae biorefineries in Belgium and India : an environmental techno-economic assessment |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
267 |
Issue |
267 |
Pages |
271-280 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
This study performs an environmental techno-economic assessment (ETEA) for multiple microalgae biorefinery concepts at different locations, those being Belgium and India. The ETEA methodology, which integrates aspects of the TEA and LCA methodologies and provides a clear framework for an integrated assessment model, has been proposed and discussed. The scenario in India has a higher profitability with a NPV of (sic)40 million over a period of 10 years, while the environmental impact in Belgium is lower. The inclusion of a medium recycling step provides the best scenario from both perspectives. The crucial parameters for feasibility are the beta-caroteneprice and content, the upstream environmental impact of electricity and the maximum biomass concentration during cultivation. The identification of these parameters by the ETEA guides future technology developments and shortens the time-to-market for microalgal-based biorefineries. |
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Wos |
000441876100034 |
Publication Date |
2018-07-10 |
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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 |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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Impact Factor |
5.651 |
Times cited |
8 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:153599 |
Serial |
6270 |
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Author |
Wang, Y.; Sentosun, K.; Li, A.; Coronado-Puchau, M.; Sánchez-Iglesias, A.; Li, S.; Su, X.; Bals, S.; Liz-Marzán, L.M. |
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Title |
Engineering Structural Diversity in Gold Nanocrystals by Ligand-Mediated Interface Control |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
27 |
Issue |
27 |
Pages |
8032-8040 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Surface and interface control is fundamentally important for crystal growth engineering, catalysis, surface enhanced spectroscopies, and self-assembly, among other processes and applications. Understanding the role of ligands in regulating surface properties of plasmonic metal nanocrystals during growth has received considerable attention. However, the underlying mechanisms and the diverse functionalities of ligands are yet to be fully addressed. In this contribution,
we report a systematic study of ligand-mediated interface control in seeded growth of gold nanocrystals, leading to diverse and exotic nanostructures with an improved surface enhanced Raman scattering (SERS) activity. Three dimensional transmission electron microscopy (3D TEM) revealed an intriguing gold shell growth process mediated by the bifunctional ligand 1,4-benzenedithiol (BDT), which leads to a unique crystal growth mechanism as compared to other ligands, and subsequently to the concept of interfacial energy control mechanism. Volmer-Weber growth mode was proposed to be responsible for BDT-mediated seeded growth, favoring the strongest interfacial energy and generating an asymmetric island growth pathway with internal crevices/gaps. This additionally favors incorporation of BDT at the plasmonic nanogaps, thereby generating strong SERS activity with a maximum efficiency for a core-semishell configuration obtained along seeded growth. Numerical modeling was used to explain this observation. Interestingly, the same strategy can be used to engineer the structural diversity of this system, by using gold nanoparticle seeds with various sizes and shapes, and varying the [Au3+]/[Au0] ratio. This rendered a series of diverse and exotic plasmonic nanohybrids such as semishell-coated gold nanorods, with embedded Raman-active tags and Janus surface with distinct surface functionalities.
These would greatly enrich the plasmonic nanostructure toolbox for various studies and applications such as anisotropic nanocrystal engineering, SERS, and high-resolution Raman bioimaging or nanoantenna devices. |
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Wos |
000366223200023 |
Publication Date |
2015-10-09 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
The authors thank Bart Goris for his help with electron tomography. This work was funded by the European Commission (Grant #310445-2, SAVVY). The authors acknowledge financial support from European Research Council (ERC Advanced Grant # 267867- PLASMAQUO, ERC Starting Grant #335078-COLOURATOMS). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI). Wang Y. and Su X. would like to acknowledge the Agency for Science, Technology and Research (A*STAR), Singapore, for the financial support under the Grant JCO 14302FG096. M. C.-P. acknowledges an FPU scholarship from the Spanish Ministry of Education, Culture and Sports.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
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Call Number |
c:irua:129598 c:irua:129598 |
Serial |
3972 |
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Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
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Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
27 |
Issue |
27 |
Pages |
425502 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. |
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English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
|
| |
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
| |
Call Number |
c:irua:128759 |
Serial |
3971 |
| Permanent link to this record |
| |
|
| |
|
Author |
Batuk, M.; Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Sheptyakov, D.V.; Frontzek, M.; Hadermann, J.; Abakumov, A.M. |
| |
Title |
Layered oxychlorides [PbBiO2]An+1BnO3n-1Cl2(A = Pb/Bi, B = Fe/Ti) : intergrowth of the hematophanite and sillen phases |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
2946-2956 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
New layered structures corresponding to the general formula [PbBiO2]A(n+1)B(n)O(3n-1)Cl(2) Were prepared. Pb5BiFe3O10Cl2 (n = 3) and Pb5Bi2Fe4O13Cl2 (n = 4) are built as a stacking of truncated A(n+1)B(n)O(3n-1) perovskite blocks and alpha-PbO-type [A(2)O(2)](2+) (A = Pb, Bi) blocks combined with chlorine sheets. The alternation of these structural blocks can be represented as an intergrowth between the hematophanite and Sullen-type structural blocks. The crystal and-Magnetic structures of Pb5BiFe3O10Cl2 and Pb5Bi2Fe4O13Cl2 were investigated in the temperature range of 1.5-700 K using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy. Both compounds crystallize in the I4/mmm space group with the unit cell parameters a approximate to a(p) approximate to 3.92 angstrom (a unit-cell parameter of the perovskite-structure), c approximate to 43.0 angstrom for the n = 3 member and c approximate to 53.5 angstrom for the n = 4 member. Despite the large separation between the slabs containing the Fe3+ ions (nearly 14 angstrom), long-range antiferromagnetic order sets in below similar to 600 K with the G-type arrangement of the Fe magnetic moments aligned along the c-axis. The possibility of mixing d(0) and d(n) cations at the B sublattice of these structures was also demonstrated by preparing the Ti-substituted n = 4 member Pb6BiFe3TiO13Cl2. |
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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 |
|
| |
Language |
|
Wos |
000353865800028 |
Publication Date |
2015-03-26 |
| |
Series Editor |
|
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 |
11 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:126060 |
Serial |
1807 |
| Permanent link to this record |
| |
|
| |
|
Author |
van der Stam, W.; Berends, A.C.; Rabouw, F.T.; Willhammar, T.; Ke, X.; Meeldijk, J.D.; Bals, S.; de Donega, C.M. |
| |
Title |
Luminescent CuInS2 quantum dots by partial cation exchange in Cu2-xS nanocrystals |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
621-628 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Here, we show successful partial cation exchange reactions in Cu2-xS nanocrystals (NCs) yielding luminescent CuInS2 (CIS) NCs. Our approach of mild reaction conditions ensures slow Cu extraction rates, which results in a balance with the slow In incorporation rate. With this method, we obtain CIS NCs with photoluminescence (PL) far in the near-infrared (NIR), which cannot be directly synthesized by currently available synthesis protocols. We discuss the factors that favor partial, self-limited cation exchange from Cu2-xS to CIS NCs, rather than complete cation exchange to In2S3. The product CIS NCs have the wurtzite crystal structure, which is understood in terms of conservation of the hexagonal close packing of the anionic sublattice of the parent NCs into the product NCs. These results are an important step toward the design of CIS NCs with sizes and shapes that are not attainable by direct synthesis protocols and may thus impact a number of potential applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000348618400028 |
Publication Date |
2014-12-29 |
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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 |
119 |
Open Access |
OpenAccess |
| |
Notes |
335078 Colouratom; 262348 Esmi; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:125291 |
Serial |
1858 |
| Permanent link to this record |
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|
| |
|
Author |
Vernimmen, J.; Meynen, V.; Herregods, S.J.F.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Cool, P. |
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Title |
New insights in the formation of combined zeolitic/mesoporous materials by using a one-pot templating synthesis |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
European journal of inorganic chemistry |
Abbreviated Journal |
Eur J Inorg Chem |
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Volume |
|
Issue |
27 |
Pages |
4234-4240 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
| |
Abstract |
Zeolitic growth is often absent or occurs in separate phases when synthetic strategies based on the combination of zeolite templates and mesopore templating agents are applied. In this work, zeolitic growth and mesopore formation have been investigated at different temperatures by applying a one-pot templating approach, based on a TS-1 zeolite synthesis whereby part of the microtemplate (tetrapropylammonium hydroxide, TPAOH) is replaced by a mesotemplate (hexadecyltrimethylammonium bromide, CTMABr). Moreover, the synthesis duration and the molar ratio of the microtemplate/mesotemplate have also been studied. The different syntheses clearly show the inherent competitive mechanism between zeolitic growth and mesopore formation. These insights have led to the conclusion that by following a one-pot templating strategy with standard, nonexotic commercial templates, i.e. CTMABr and TPAOH, it is not possible to develop a true hierarchical mesoporous zeolite, meaning a mesoporous siliceous material with highly crystalline zeolitic walls. The resultant materials are instead combined zeolitic/mesoporous composite structures with, however, highly tuneable and controllable porosity characteristics. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| |
Language |
|
Wos |
000296143500014 |
Publication Date |
2011-08-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1434-1948; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.444 |
Times cited |
7 |
Open Access |
|
| |
Notes |
Fwo |
Approved |
Most recent IF: 2.444; 2011 IF: 3.049 |
| |
Call Number |
UA @ lucian @ c:irua:91574 |
Serial |
2315 |
| Permanent link to this record |
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|
| |
|
Author |
McCalla, E.; Abakumov, A.; Rousse, G.; Reynaud, M.; Sougrati, M.T.; Budic, B.; Mahmoud, A.; Dominko, R.; Van Tendeloo, G.; Hermann, R.P.; Tarascon, J.M.; |
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Title |
Novel complex stacking of fully-ordered transition metal layers in Li4FeSbO6 materials |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
1699-1708 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
As part of a broad project to explore Li4MM'O-6 materials (with M and M' being selected from a wide variety of metals) as positive electrode materials for Li-ion batteries, the structures of Li4FeSbO6 materials with both stoichiometric and slightly deficient lithium contents are studied here. For lithium content varying from 3.8 to 4.0, the color changes from yellow to black and extra superstructure peaks are seen in the XRD patterns. These extra peaks appear as satellites around the four superstructure peaks affected by the stacking of the transition metal atoms. Refinements of both XRD and neutron scattering patterns show a nearly perfect ordering of Li, Fe, and Sb in the transition metal layers of all samples, although these refinements must take the stacking faults into account in order to extract information about the structure of the TM layers. The structure of the most lithium rich sample, where the satellite superstructure peaks are seen, was determined with the help of HRTEM, XRD, and neutron scattering. The satellites arise due to a new stacking sequence where not all transition metal layers are identical but instead two slightly different compositions stack in an AABB sequence giving a unit cell that is four times larger than normal for such monoclinic layered materials. The more lithium deficient samples are found to contain metal site vacancies based on elemental analysis and Mossbauer spectroscopy results. The significant changes in physical properties are attributed to the presence of these vacancies. This study illustrates the great importance of carefully determining the final compositions in these materials, as very small differences in compositions may have large impacts on structures and properties. |
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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 |
|
Wos |
000350919000032 |
Publication Date |
2015-02-12 |
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Series Editor |
|
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 |
22 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:125469 |
Serial |
2373 |
| Permanent link to this record |
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|
| |
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Author |
Chen, Y.; Hong-Yu, W.; Peeters, F.M.; Shanenko, A.A. |
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Title |
Quantum-size effects and thermal response of anti-Kramer-Pesch vortex core |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| |
Volume |
27 |
Issue |
27 |
Pages |
125701 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Since the 1960's it has been well known that the basic superconductive quantities can exhibit oscillations as functions of the thickness (diameter) in superconducting nanofilms (nanowires) due to the size quantization of the electronic spectrum. However, very little is known about the effects of quantum confinement on the microscopic properties of vortices. Based on a numerical solution to the Bogoliubov-de Gennes equations, we study the quantum-size oscillations of the vortex core resulting from the sequential interchange of the Kramer-Pesch and anti-Kramer-Pesch regimes with changing nanocylinder radius. The physics behind the anti-Kramer-Pesch anomaly is displayed by utilizing a semi-analytical Anderson approximate solution. We also demonstrate that the anti-Kramer-Pesch vortex core is robust against thermal smearing and results in a distinctive two-maxima structure in the local density of states, which can be used to identify the existence of the anti-Kramer-Pesch vortex. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
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Language |
|
Wos |
000351294700018 |
Publication Date |
2015-03-09 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
|
| |
Notes |
; This work was supported by the National Natural Science Foundation of China under Grant No. NSFC-11304134, the Flemish Science Foundation (FWO-Vl), and the Methusalem program. AAS acknowledges the support of the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). WHY acknowledges the support of Scientific Research Fund of Zhejiang Provincial Education Department (Y201120994). ; |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
| |
Call Number |
c:irua:125460 |
Serial |
2787 |
| Permanent link to this record |
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| |
|
Author |
van der Stam, W.; Akkerman, Q.A.; Ke, X.; van Huis, M.A.; Bals, S.; de Donega, C.M. |
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Title |
Solution-processable ultrathin size- and shape-controlled colloidal Cu2-xS nanosheets |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
283-291 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Ultrathin two-dimensional (2D) nanosheets (NSs) possess extraordinary properties that are attractive for both fundamental studies and technological devices. Solution-based bottom-up methods are emerging as promising routes to produce free-standing NSs, but the synthesis of colloidal NSs with well-defined size and shape has remained a major challenge. In this work, we report a novel method that yields 2 nm thick colloidal Cu2-xS NSs with well-defined shape (triangular or hexagonal) and size (100 nm to 3 mu m). The key feature of our approach is the use of a synergistic interaction between halides (Br or Cl) and copper-thiolate metal-organic frameworks to create a template that imposes 2D constraints on the Cu-catalyzed C-S thermolysis, resulting in nucleation and growth of colloidal 2D Cu2-xS NSs. Moreover, the NS composition can be postsynthetically tailored by exploiting topotactic cation exchange reactions. This is illustrated by converting the Cu2-xS NSs into ZnS and CdS NSs while preserving their size and shape. The method presented here thus holds great promise as a route to solution-processable compositionally diverse ultrathin colloidal NSs with well-defined shape and size. |
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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 |
000348085300036 |
Publication Date |
2014-12-04 |
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Series Editor |
|
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 |
68 |
Open Access |
OpenAccess |
| |
Notes |
335078 Colouratom; 246791 Countatoms; 312483 Esteem2; esteem2ta; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:123865 c:irua:123865 |
Serial |
3052 |
| Permanent link to this record |
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Author |
Wolf, D.; Rodriguez, L.A.; Béché, A.; Javon, E.; Serrano, L.; Magen, C.; Gatel, C.; Lubk, A.; Lichte, H.; Bals, S.; Van Tendeloo, G.; Fernández-Pacheco, A.; De Teresa, J.M.; Snoeck, E. |
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Title |
3D Magnetic Induction Maps of Nanoscale Materials Revealed by Electron Holographic Tomography |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
6771-6778 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The investigation of three-dimensional (3D) ferromagnetic nanoscale materials constitutes one of the key research areas of the current magnetism roadmap, and carries great potential to impact areas such as data storage, sensing and biomagnetism. The properties of such nanostructures are closely connected with their 3D magnetic nanostructure, making their determination highly valuable. Up to now, quantitative 3D maps providing both the internal magnetic and electric configuration of the same specimen with high spatial resolution are missing. Here, we demonstrate the quantitative 3D reconstruction of the dominant axial component of the magnetic induction and electrostatic potential within a cobalt nanowire (NW) of 100 nm in diameter with spatial resolution below 10 nanometers by applying electron holographic tomography. The tomogram was obtained using a dedicated TEM sample holder for acquisition, in combination with advanced alignment and tomographic reconstruction routines. The powerful approach presented here is widely applicable to a broad range of 3D magnetic nanostructures and may trigger the progress of novel spintronic non-planar nanodevices. |
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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 |
|
Wos |
000362920700037 |
Publication Date |
2015-09-08 |
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Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.466 |
Times cited |
50 |
Open Access |
OpenAccess |
| |
Notes |
This work was supported by the European Union under the Seventh Framework Program under a contract for an Inte-grated Infrastructure Initiative Reference 312483-ESTEEM2. S.B. and A.B. gratefully acknowledge funding by ERC Starting grants number 335078 COLOURATOMS and number 278510 VORTEX. AF-P acknowledges an EPSRC Early Career fellowship and support from the Winton Foundation. E.S., C.G. and L.A. R. acknowledge the French ANR program for support though the project EMMA.; esteem2jra4; ECASJO;; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:129180 c:irua:129180 c:irua:129180 |
Serial |
3950 |
| Permanent link to this record |
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Author |
Morozov, V.A.; Arakcheeva, A.V.; Pattison, P.; Meert, K.W.; Smet, P.F.; Poelman, D.; Gauquelin, N.; Verbeeck, J.; Abakumov, A.M.; Hadermann, J. |
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Title |
KEu(MoO4)2 : polymorphism, structures, and luminescent properties |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
5519-5530 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
In this paper, with the example of two different polymorphs of KEu(MoO4)2, the influence of the ordering of the A-cations on the luminescent properties in scheelite related compounds (A′,A″)n[(B′,B″)O4]m is investigated. The polymorphs were synthesized using a solid state method. The study confirmed the existence of only two polymorphic forms at annealing temperature range 9231203 K and ambient pressure: a low temperature anorthic α-phase and a monoclinic high temperature β-phase with an incommensurately modulated structure. The structures of both polymorphs were solved using transmission electron microscopy and refined from synchrotron powder X-ray diffraction data. The monoclinic β-KEu(MoO4)2 has a (3+1)-dimensional incommensurately modulated structure (superspace group I2/b(αβ0)00, a = 5.52645(4) Å, b = 5.28277(4) Å, c = 11.73797(8) Å, γ = 91.2189(4)o, q = 0.56821(2)a*0.12388(3)b*), whereas the anorthic α-phase is (3+1)-dimensional commensurately modulated (superspace group I1̅(αβγ)0, a = 5.58727(22) Å, b = 5.29188(18)Å, c = 11.7120(4) Å, α = 90.485(3)o, β = 88.074(3)o, γ = 91.0270(23)o, q = 1/2a* + 1/2c*). In both cases the modulation arises due to Eu/K cation ordering at the A site: the formation of a 2-dimensional Eu3+ network is characteristic for the α-phase, while a 3-dimensional Eu3+-framework is observed for the β-phase structure. The luminescent properties of KEu(MoO4)2 samples prepared under different annealing conditions were measured, and the relation between their optical properties and their structures is discussed. |
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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 |
000360323700011 |
Publication Date |
2015-07-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
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 |
26 |
Open Access |
|
| |
Notes |
278510 Vortex; Fwo G039211n; G004413n ECASJO_; |
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:127244 |
Serial |
3537 |
| Permanent link to this record |
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|
| |
|
Author |
Sun, M.; Rousse, G.; Abakumov, A.M.; Saubanere, M.; Doublet, M.-L.; Rodriguez-Carvajal, J.; Van Tendeloo, G.; Tarascon, J.-M. |
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Title |
Li2Cu2O(SO4)2: a possible electrode for sustainable Li-based batteries showing a 4.7 V redox activity vs Li+/Li0 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
3077-3087 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Li-ion batteries rely on the use of insertion positive electrodes with performances scaling with the redox potential of the 31) metals accompanying Liuptake/removal. Although not commonly studied, the Cu2+/Cu3+ redox potential has been predicted from theoretical calculations to possibly offer a high operating voltage redox couple. We herein report the synthesis and crystal structure of a hitherto-unknown oxysulfate phase, Li2Cu2O(SO4)(2), which contains infinite edgesharing CuO4 chains and presents attractive electrochemical redox activity with respect to Li+/Li, namely amphoteric characteristics. Li2Cu2O(SO4)(2) shows redox activity at 4.7 V vs Li+/Li corresponding to the oxidation of Cu2+ to Cu3+ enlisting ligand holes and associated with the reversible uptake-removal of 0.3 Li. Upon reduction, this compound reversibly uptakes similar to 2 Li at an average potential of about 2.5 V vs Li+/Li, associated with the Cu2+/Cu+ redox couple. The mechanism of the reactivity upon reduction is discussed in detail, with particular attention to the occasional appearance of an oscillation wave in the discharge profile. Our work demonstrates that Cu-based compounds can indeed be fertile scientific ground in the search for new high-energy-density electrodes. |
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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 |
000353865800043 |
Publication Date |
2015-03-25 |
| |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| |
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 |
20 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
| |
Call Number |
c:irua:126061 |
Serial |
3541 |
| Permanent link to this record |
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|
Author |
Li, M.R.; Croft, M.; Stephens, P.W.; Ye, M.; Vanderbilt, D.; Retuerto, M.; Deng, Z.; Grams, C.P.; Hemberger, J.; Hadermann, J.; Li, W.M.; Jin, C.Q.; Saouma, F.O.; Jang, J.I.; Akamatsu, H.; Gopalan, V.; Walker, D.; Greenblatt, M.; |
| |
Title |
Mn2FeWO6 : a new Ni3TeO6-type polar and magnetic oxide |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
| |
Volume |
27 |
Issue |
27 |
Pages |
2177-2181 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Mn22+Fe2+W6+O6, a new polar magnetic phase, adopts the corundum-derived Ni3TeO6-type structure with large spontaneous polarization (P-S) of 67.8 mu C cm-2, complex antiferromagnetic order below approximate to 75 K, and field-induced first-order transition to a ferrimagnetic phase below approximate to 30 K. First-principles calculations predict a ferrimagnetic (udu) ground state, optimal switching path along the c-axis, and transition to a lower energy udu-udd magnetic double cell. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| |
Language |
|
Wos |
000352548900004 |
Publication Date |
2015-02-13 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0935-9648; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
19.791 |
Times cited |
32 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 19.791; 2015 IF: 17.493 |
| |
Call Number |
c:irua:126002 |
Serial |
3545 |
| Permanent link to this record |
| |
|
| |
|
Author |
Croitoru, M.D.; Shanenko, A.A.; Kaun, C.C.; Peeters, F.M. |
| |
Title |
Ultra-small metallic grains : effect of statistical fluctuations of the chemical potential on superconducting correlations and vice versa |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| |
Volume |
24 |
Issue |
27 |
Pages |
275701 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Superconducting correlations in an isolated metallic grain are governed by the interplay between two energy scales: the mean level spacing delta and the bulk pairing gap Delta(0), which are strongly influenced by the position of the chemical potential with respect to the closest single-electron level. In turn superconducting correlations affect the position of the chemical potential. Within the parity projected BCS model we investigate the probability distribution of the chemical potential in a superconducting grain with randomly distributed single-electron levels. Taking into account statistical fluctuations of the chemical potential due to the pairing interaction, we find that such fluctuations have a significant impact on the critical level spacing delta(c) at which the superconducting correlations cease: the critical ratio delta(c)/Delta(0) at which superconductivity disappears is found to be increased. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
| |
Language |
|
Wos |
000305653100012 |
Publication Date |
2012-06-21 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.649 |
Times cited |
9 |
Open Access |
|
| |
Notes |
; This work was supported by the European Community under the Marie Curie IEF Action (Grant Agreement No. PIEF-GA-2009-235486-ScQSR), the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF network INSTANS. MDC and AAS are grateful to A Vagov for stimulating discussions. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
| |
Call Number |
UA @ lucian @ c:irua:100280 |
Serial |
3793 |
| Permanent link to this record |
| |
|
| |
|
Author |
Rakhimov, K.Y.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
| |
Title |
Wavepacket scattering of Dirac and Schrödinger particles on potential and magnetic barriers |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| |
Volume |
23 |
Issue |
27 |
Pages |
275801,1-275801,16 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
We investigate the dynamics of a charged particle moving in a graphene layer and in a two-dimensional electron gas, where it obeys the Dirac and the Schrödinger equations, respectively. The charge carriers are described as Gaussian wavepackets. The dynamics of the wavepackets is studied numerically by solving both quantum-mechanical and relativistic equations of motion. The scattering of such wavepackets by step-like magnetic and potential barriers is analysed for different values of wavepacket energy and width. We find: (1) that the average position of the wavepacket does not coincide with the classical trajectory, and (2) that, for slanted incidence, the path of the centre of mass of the wavepacket does not have to penetrate the barrier during the scattering process. Trembling motion of the charged particle in graphene is observed in the absence of an external magnetic field and can be enhanced by a substrate-induced mass term. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
| |
Language |
|
Wos |
000291993600009 |
Publication Date |
2011-06-18 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.649 |
Times cited |
32 |
Open Access |
|
| |
Notes |
; Discussions with A Matulis are gratefully acknowledged. KR is beneficiary of a mobility grant from the Belgian Federal Science Policy Office, co-funded by the European Commission and was supported in part by a grant of the Third World Academy of Sciences (ref. 09-188 RG/PHYS/AS-I). In addition, this work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, the joint project CNPq-FWO, the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.649; 2011 IF: 2.546 |
| |
Call Number |
UA @ lucian @ c:irua:90880 |
Serial |
3908 |
| Permanent link to this record |
| |
|
| |
|
Author |
Milovanovic, S.P.; Peeters, F.M. |
| |
Title |
Characterization of the size and position of electron-hole puddles at a graphene p-n junction |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
| |
Volume |
27 |
Issue |
27 |
Pages |
105203 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| |
Abstract |
The effect of an electron-hole puddle on the electrical transport when governed by snake states in a bipolar graphene structure is investigated. Using numerical simulations we show that information on the size and position of the electron-hole puddle can be obtained using the dependence of the conductance on magnetic field and electron density of the gated region. The presence of the scatterer disrupts snake state transport which alters the conduction pattern. We obtain a simple analytical formula that connects the position of the electron-hole puddle with features observed in the conductance. The size of the electron-hole puddle is estimated from the magnetic field and gate potential that maximizes the effect of the puddle on the electrical transport. |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
English |
Wos |
000369849200003 |
Publication Date |
2016-02-11 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.44 |
Times cited |
3 |
Open Access |
|
| |
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. We acknowledge interesting correspondence with Thiti Taychatanapat. |
Approved |
Most recent IF: 3.44 |
| |
Call Number |
c:irua:131907 |
Serial |
4025 |
| Permanent link to this record |
| |
|
| |
|
Author |
Spadaro, M.C.; Luches, P.; Bertoni, G.; Grillo, V.; Turner, S.; Van Tendeloo, G.; Valeri, S.; D'Addato, S. |
| |
Title |
Influence of defect distribution on the reducibility of CeO2-x nanoparticles |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
| |
Volume |
27 |
Issue |
27 |
Pages |
425705 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Ceria nanoparticles (NPs) are fundamental in heterogeneous catalysis because of their ability to store or release oxygen depending on the ambient conditions. Their oxygen storage capacity is strictly related to the exposed planes, crystallinity, density and distribution of defects. In this work a study of ceria NPs produced with a ligand-free, physical synthesis method is presented. The NP films were grown by a magnetron sputtering based gas aggregation source and studied by high resolution- and scanning-transmission electron microscopy and x-ray photoelectron spectroscopy. In particular, the influence of the oxidation procedure on the NP reducibility has been investigated. The different reducibility has been correlated to the exposed planes, crystallinity and density and distribution of structural defects. The results obtained in this work represent a basis to obtain cerium oxide NP with desired oxygen transport properties. |
| |
Address |
Dipartimento FIM, Universita di Modena e Reggio Emilia, via G. Campi 213/a, I-41125 Modena, Italy. CNR-NANO, via G. Campi 213/a, I-41125 Modena, Italy |
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
English |
Wos |
000385483900004 |
Publication Date |
2016-09-15 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.44 |
Times cited |
11 |
Open Access |
|
| |
Notes |
The authors gratefully acknowledge financial support by the Italian MIUR under grant FIRB RBAP115AYN (Oxides at the nanoscale: multifunctionality and applications). The activity is performed within the COST Action CM1104 'Reducible oxide chemistry, structure and functions'. The research leading to these results has received funding also from the European Union Seventh Framework Programme under Grant Agreement 312483—ESTEEM2 (Integrated Infrastructure Initiative–I3).; esteem2_ta |
Approved |
Most recent IF: 3.44 |
| |
Call Number |
EMAT @ emat @ c:irua:135424 |
Serial |
4130 |
| Permanent link to this record |
| |
|
| |
|
Author |
Sieger, M.; Pahlke, P.; Ottolinger, R.; Stafford, B.H.; Lao, M.; Meledin, A.; Bauer, M.; Eisterer, M.; Van Tendeloo, G.; Schultz, L.; Nielsch, K.; Hühne, R. |
| |
Title |
Influence of substrate tilt angle on the incorporation of BaHfO3 in thick YBa2Cu3O7-δ films |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
IEEE transactions on applied superconductivity |
Abbreviated Journal |
|
| |
Volume |
27 |
Issue |
27 |
Pages |
1-4 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
High critical current densities can be realized in high-temperature superconductors such as YBa2Cu3O7-δ (YBCO) by controlling density, shape, size and direction of a secondary phase. Whereas the dependence on the growth rate and deposition temperature has been widely studied as key parameters for nano-engineering the pinning landscape, the vicinal tilt of the substrate surface might have an additional influence. Therefore, we deposited 6 mol% BaHfO3 (BHO) doped YBCO on SrTiO3 (STO) substrates with vicinal angles α between 0° and 40° to identify the influence of the tilt on the growth mode of BHO. An undisturbed epitaxial growth of the superconductor as well as an epitaxial integration of the BHO phase in the YBCO matrix is observed for all vicinal angles investigated. The critical temperature is constant up to α = 20°, whereas the self-field critical current density at 77 K starts to decrease above 10°. A detailed structural analysis of the film cross sections showed that the growth mode of BHO changes already for a vicinal tilt of 2° from a pure c-axis oriented growth to a layered structure with BHO aligned parallel to the YBCO ab-plane. We identified a strong influence of such a microstructure on the current flow in BHO doped YBCO films on STO substrates as well as on MgO based coated conductors prepared by inclined substrate deposition |
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
Institute of Electrical and Electronics Engineers (IEEE) |
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000418469400001 |
Publication Date |
2016-11-22 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1051-8223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
3 |
Open Access |
|
| |
Notes |
This work was supported by EUROTAPES, a collaborative project funded by the European Commission’s Seventh Framework Program (FP7 / 2007 – 2013) under Grant Agreement n.280432.The authors would like to thank R. Nast, M. Reitner, M. Kühnel, U. Fiedler and J. Scheiter for technical assistance. |
Approved |
Most recent IF: NA |
| |
Call Number |
EMAT @ emat @ Sieger_2016a c:irua:138603 |
Serial |
4317 |
| Permanent link to this record |
| |
|
| |
|
Author |
Kiymaz, D.; Yagmurcukardes, M.; Tomak, A.; Sahin, H.; Senger, R.T.; Peeters, F.M.; Zareie, H.M.; Zafer, C. |
| |
Title |
Controlled growth mechanism of poly (3-hexylthiophene) nanowires |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
| |
Volume |
27 |
Issue |
27 |
Pages |
455604 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| |
Abstract |
Synthesis of 1D-polymer nanowires by a self-assembly method using marginal solvents is an attractive technique. While the formation mechanism is poorly understood, this method is essential in order to control the growth of nanowires. Here we visualized the time-dependent assembly of poly (3-hexyl-thiophene-2,5-diyl) (P3HT) nanowires by atomic force microscopy and scanning tunneling microscopy. The assembly of P3HT nanowires was carried out at room temperature by mixing cyclohexanone (CHN), as a poor solvent, with polymer solution in 1,2-dichlorobenzene (DCB). Both pi-pi stacking and planarization, obtained at the mix volume ratio of P3HT (in DCB):CHN (10:7), were considered during the investigation. We find that the length of nanowires was determined by the ordering of polymers in the polymer repetition direction. Additionally, our density functional theory calculations revealed that the presence of DCB and CHN molecules that stabilize the structural distortions due to tail group of polymers was essential for the core-wire formation. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
| |
Language |
|
Wos |
000386132600003 |
Publication Date |
2016-10-11 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.44 |
Times cited |
24 |
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, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. HS is supported by a FWO Pegasus-Long Marie Curie Fellowship. HS and RTS acknowledge support from TUBITAK through Project No. 114F397. Also, DA is supported by the Scientific Research Project Fund of Ege University (Project Nr: 12GEE011). ; |
Approved |
Most recent IF: 3.44 |
| |
Call Number |
UA @ lucian @ c:irua:138159 |
Serial |
4350 |
| Permanent link to this record |
| |
|
| |
|
Author |
Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M. |
| |
Title |
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
| |
Volume |
27 |
Issue |
27 |
Pages |
335601 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| |
Abstract |
We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling microscopy and spectroscopy (STM/STS) were used to image and analyze the conformational changes of the EPBB molecules. The conformational change of the molecules was induced by using the STM tip while increasing the tunneling current. The switching of a domain or island of molecules was shown to be induced by the STM tip during scanning. Unambiguous fingerprints of the switching mechanism were observed via STM/STS measurements. Surface-enhanced Raman scattering was employed, to control and identify quantitatively the switching mechanism of molecules in a monolayer. Density functional theory calculations were also performed in order to understand the microscopic details of the switching mechanism. These calculations revealed that the molecular switching behavior stemmed from the strong interaction of the EPBB molecules with the STM tip. Our approach to controlling intermolecular mechanics provides a path towards the bottom-up assembly of more sophisticated molecular machines. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
| |
Language |
|
Wos |
000383780500012 |
Publication Date |
2016-07-05 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.44 |
Times cited |
2 |
Open Access |
|
| |
Notes |
; The authors acknowledge financial support from TUBITAK (PROJECT NO: 112T507). This work was also supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid-Infrastructure). HS is supported by an FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.44 |
| |
Call Number |
UA @ lucian @ c:irua:137155 |
Serial |
4363 |
| Permanent link to this record |
| |
|
| |
|
Author |
Peeters, M.; Compernolle, T.; Van Passel, S. |
| |
Title |
Simulation of a controlled water heating system with demand response remunerated on imbalance market pricing |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal of building engineering |
Abbreviated Journal |
|
| |
Volume |
27 |
Issue |
27 |
Pages |
100969 |
| |
Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Economics; Engineering Management (ENM) |
| |
Abstract |
Buildings are responsible for 40% of our worldwide energy consumption and 50% of this energy is converted for Heating Ventilation Air Conditioning (HVAC) systems in buildings. The increasing share of renewable energy production required to make the transition towards a carbon neutral energy system challenges the stability of the grid. Through demand response it becomes possible to activate these systems in support of grid balancing. However, this flexibility is currently not rewarded in the market. We simulate a domestic water heater participating in the balancing of the electricity net and calculated the revenue from this action. We simulate a water heater in connection with an Economic Model Predictive Controller (EMPC) which takes future usage, energy cost, and reward for delivering balanced power into account. We show that the choice of an EMPC controller is valid as it allows the setpoint to change if certain conditions are met, leading to a more optimal revenue stream from selling flexibility. We find that the economic benefits of participating in delivering balancing power is considerable and offset an increase in energy costs. The increase in energy consumption could be justified as the participation in net stabilisation allows the macro-system to integrate more renewable energy sources. More importantly, the simulations also show that the poorer the energy performance of the water heater, the more flexibility can be sold. From a policy point of view, a minimal energy performance should be determined before allowing participation in net stabilisation. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000502361000075 |
Publication Date |
2019-09-27 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
| |
Notes |
; Tine Compernolle thanks the Research Foundation Flanders (FWO) for funding her postdoctoral mandate [grant number 12M7417N]. ; |
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ admin @ c:irua:164236 |
Serial |
6248 |
| Permanent link to this record |
| |
|
| |
|
Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
| |
Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000549894000018 |
Publication Date |
2020-06-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
|
| |
Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
Enhancing superconductivity in MXenes through hydrogenation |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
14 |
Issue |
27 |
Pages |
9918-9924 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
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Wos |
000820350600001 |
Publication Date |
2022-06-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
2040-3364; 2040-3372 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 6.7 |
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Call Number |
UA @ admin @ c:irua:189580 |
Serial |
7155 |
| Permanent link to this record |
