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Author |
Watanabe, Y.; Hyeon-Deuk, K.; Yamamoto, T.; Yabuuchi, M.; Karakulina, O.M.; Noda, Y.; Kurihara, T.; Chang, I.-Y.; Higashi, M.; Tomita, O.; Tassel, C.; Kato, D.; Xia, J.; Goto, T.; Brown, C.M.; Shimoyama, Y.; Ogiwara, N.; Hadermann, J.; Abakumov, A.M.; Uchida, S.; Abe, R.; Kageyama, H. |
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Title |
Polyoxocationic antimony oxide cluster with acidic protons |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Science Advances |
Abbreviated Journal |
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Volume |
8 |
Issue |
24 |
Pages |
eabm5379-8 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract  |
The success and continued expansion of research on metal-oxo clusters owe largely to their structural richness and wide range of functions. However, while most of them known to date are negatively charged polyoxometalates, there is only a handful of cationic ones, much less functional ones. Here, we show an all-inorganic hydroxyiodide [H(10.)7Sb(32.1)O(44)][H2.1Sb2.1I8O6][Sb0.76I6](2)center dot 25H(2)O (HSbOI), forming a face-centered cubic structure with cationic Sb32O44 clusters and two types of anionic clusters in its interstitial spaces. Although it is submicrometer in size, electron diffraction tomography of HSbOI allowed the construction of the initial structural model, followed by powder Rietveld refinement to reach the final structure. The cationic cluster is characterized by the presence of acidic protons on its surface due to substantial Sb3+ deficiencies, which enables HSbOI to serve as an excellent solid acid catalyst. These results open up a frontier for the exploration and functionalization of cationic metal-oxo clusters containing heavy main group elements. |
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Place of Publication |
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Wos |
000812533800008 |
Publication Date |
2022-06-17 |
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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 |
2375-2548 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.6 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 13.6 |
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Call Number |
UA @ admin @ c:irua:189689 |
Serial |
7091 |
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Author |
Tzedaki, G.; M.; Turner, S.; Godet, S.; De Graeve, I.; Kernig, B.; Hasenclever, J.; Terryn, H. |
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Title |
Structure and formation mechanism of rolled-in oxide areas on aluminum lithographic printing sheets |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Scripta materialia |
Abbreviated Journal |
Scripta Mater |
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Volume |
68 |
Issue |
5 |
Pages |
233-236 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The subsurface area introduced during rolling on the 1100 aluminum alloy series alters its surface properties, which makes it more susceptible to corrosion. A combination of different transmission electron microscopy techniques is employed to observe the orientation of small grain structures and the distribution elements in the subsurface layer. This approach provided valuable insight into the formation mechanism of the layer and the phenomena taking place during rolling. |
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Corporate Author |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000314012000003 |
Publication Date |
2012-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6462; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.747 |
Times cited |
6 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 3.747; 2013 IF: 2.968 |
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Call Number |
UA @ lucian @ c:irua:105288 |
Serial |
3277 |
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Author |
Mikhailova, D.; Kuratieva, N.N.; Utsumi, Y.; Tsirlin, A.A.; Abakumov, A.M.; Schmidt, M.; Oswald, S.; Fuess, H.; Ehrenberg, H. |
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Title |
Composition-dependent charge transfer and phase separation in the V1-xRexO2 solid solution |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
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Volume |
46 |
Issue |
5 |
Pages |
1606-1617 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The substitution of vanadium in vanadium dioxide VO2 influences the critical temperatures of structural and metal-to-insulator transitions in different ways depending on the valence of the dopant. Rhenium adopts valence states between + 4 and + 7 in an octahedral oxygen surrounding and is particularly interesting in this context. Structural investigation of V1-xRexO2 solid solutions (0.01 <= x <= 0.30) between 80 and 1200 K using synchrotron X-ray powder diffraction revealed only two polymorphs that resemble VO2: the low-temperature monoclinic MoO2-type form (space group P2(1)/c), and the tetragonal rutile-like form (space group P4(2)/mnm). However, for compositions with 0.03 < x <= 0.15 a phase separation in the solid solution was observed below 1000 K upon cooling down from 1200 K, giving rise to two isostructural phases with slightly different lattice parameters. This is reflected in the appearance of two metal-toinsulator transition temperatures detected by magnetization and specific heat measurements. Comprehensive X-ray photoelectron spectroscopy studies showed that an increased amount of Re leads to a change in the Re valence state from solely Re6+ at a low doping level (<= 3 at% Re) via mixed-valence states Re4+/Re6+ for at least 0.03 < x <= 0.10, up to nearly pure Re4+ in V0.70Re0.30O2. Thus, compositions V1-xRexO2 with only one valence state of Re in the material (Re6+ or Re4+) can be obtained as a single phase, while intermediate compositions are subjected to a phase separation, presumably due to different valence states of Re. |
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Corporate Author |
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Thesis |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000395442700030 |
Publication Date |
2016-12-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.029 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; The authors are indebted to Dr G. Auffermann (Max Planck Institute for Chemical Physics of Solids, Dresden, Germany) for performing the ICP-OES analyses. This research has received a partial funding from the BMBF, project grant number 03SF0477B (DESIREE). AT acknowledges financial support from Federal Ministry for Education and Research under Sofja Kovalevksaya Award of Alexander von Humboldt Foundation. AMA is grateful to the Russian Science Foundation (grant 14-13-00680) for financial support. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:142580 |
Serial |
4642 |
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Author |
Rozova, M.G.; Grigoriev, V.V.; Tyablikov, O.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Antipov, E.V.; Abakumov, A.M. |
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Title |
Doping of Bi4Fe5O13F with pentagonal Cairo lattice with Cr and Mn: Synthesis, structure and magnetic properties |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Materials research bulletin |
Abbreviated Journal |
Mater Res Bull |
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Volume |
87 |
Issue |
87 |
Pages |
54-60 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The substitution of Cr3+ and Mn3+ for Fe3+ in the Bi4Fe6O13F oxyfluoride featuring the magnetically frustrated pentagonal Cairo lattice is reported. Bi4Fe4.1Cr0.9O13F and BiFe4.2Mn0.8O13F have been prepared using a solid state reaction in inert atmosphere. Their crystal structures were studied with transmission electron microscopy, powder X-ray diffraction and Fe-57 Mossbauer spectroscopy (S.G. P4(2)/mbc, a = 8.27836(2)angstrom, c = 18.00330(9) angstrom, R-F = 0.031 (Bi4Fe4.1Cr0.9O13F)), a= 8.29535(3)angstrom, c= 18.0060(1)angstrom, R-F = 0.027 (Bi4Fe4.1Cr0.9O13F)). The structures are formed by infinite rutile-like chains of the edge sharing BO6 octahedra (B transition metal cations) linked by the Fe2O7 groups of two corner-sharing tetrahedra. The"voids in thus formed framework are occupied by the Bi4F tetrahedra. The Fe-57 Mossbauer spectroscopy reveals that Cr3+ and Mn3+ replace Fe3+. exclusively at the octahedral positions. The Mn- and Cr-doped compounds demonstrate antiferromagnetic ordering below T-N =165 K and 120 K, respectively. (C) 2016 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000392681800009 |
Publication Date |
2016-11-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0025-5408 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.446 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; The work has been supported by the Russian Science Foundation (grant 14-13-00680). ; |
Approved |
Most recent IF: 2.446 |
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Call Number |
UA @ lucian @ c:irua:141535 |
Serial |
4498 |
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Author |
Bertrand, L.; Schoeeder, S.; Anglos, D.; Breese, M.B.H.; Janssens, K.; Moini, M.; Simon, A. |
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Title |
Mitigation strategies for radiation damage in the analysis of ancient materials |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Trends in analytical chemistry |
Abbreviated Journal |
Trac-Trend Anal Chem |
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Volume |
66 |
Issue |
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Pages |
128-145 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The study of materials in cultural heritage artifacts and micro-samples benefits from diagnostic techniques based on intense radiation sources, such as synchrotrons, ion-beam accelerators and lasers. While most of the corresponding techniques are classified as non-destructive, investigation with photons or charged particles entails a number of fundamental processes that may induce changes in materials. These changes depend on irradiation parameters, properties of materials and environmental factors. In some cases, radiation-induced damage may be detected by visual inspection. When it is not, irradiation may still lead to atomic and molecular changes resulting in immediate or delayed alteration and bias of future analyses. Here we review the effects of radiation reported on a variety of cultural heritage materials and describe the usual practice for assessing short-term and long-term effects. This review aims to raise awareness and encourage subsequent research activities to limit radiation side effects. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000352248200020 |
Publication Date |
2014-12-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0165-9936 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.442 |
Times cited |
35 |
Open Access |
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Notes |
; We wish to acknowledge the support of this initiative by the International Atomic Energy Agency. We gratefully thank Professor Manfred Schreiner of the Institute of Natural Sciences and Technology in the Arts (Akademie den bildenden Kunst, Vienna, Austria) for helpful discussions and insights on this work. We thank all colleagues who accepted to have their work reproduced in this review. IPANEMA at Synchrotron SOLEIL, the Hungarian Academy of Science and IESL-FORTH were supported within the Research Infrastructure program CHARISMA of the 7th Framework Programme of the EU (Grant Agreement no. 228330). MM's contribution is based upon work supported by the National Science Foundation under Grant numbers CHE 1241672 and CHE 1440849. We thank Chris McGlinchey and Lauren Klein (Museum of Modern Art, New York, USA) for their critical rereading of the manuscript. ; |
Approved |
Most recent IF: 8.442; 2015 IF: 6.472 |
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Call Number |
UA @ admin @ c:irua:124627 |
Serial |
5729 |
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| Permanent link to this record |
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Author |
Dachraoui, W.; Hadermann, J.; Abakumov, A.M.; Tsirlin, A.A.; Batuk, D.; Glazyrin, K.; McCammon, C.; Dubrovinsky, L.; Van Tendeloo, G. |
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Title |
Local oxygen-vacancy ordering and twinned octahedral tilting pattern in the Bi0.81Pb0.19FeO2.905 cubic perovskite |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
24 |
Issue |
7 |
Pages |
1378-1385 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure of Bi0.81Pb0.19FeO2.905 was investigated on different length scales using a combination of electron diffraction, high-resolution scanning transmission electron microscopy, synchrotron X-ray powder diffraction, and Mössbauer spectroscopy. In the 80300 K temperature range, the average crystal structure of Bi0.81Pb0.19FeO2.905 is a cubic Pm3̅m perovskite with a = 3.95368(3) Å at T = 300 K. The (Pb2+, Bi3+) cations and O2 anions are randomly displaced along the 110 cubic directions, indicating the steric activity of the lone pair on the Pb2+ and Bi3+ cations and a tilting distortion of the perovskite framework. The charge imbalance induced by the heterovalent Bi3+ → Pb2+ substitution is compensated by the formation of oxygen vacancies preserving the trivalent state of the Fe cations. On a short scale, oxygen vacancies are located in anion-deficient (FeO1.25) layers that are approximately 6 perovskite unit cells apart and transform every sixth layer of the FeO6 octahedra into a layer with a 1:1 mixture of corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids. The anion-deficient layers act as twin planes for the octahedral tilting pattern of adjacent perovskite blocks. They effectively randomize the octahedral tilting and prevent the cooperative distortion of the perovskite framework. The disorder in the anion sublattice impedes cooperative interactions of the local dipoles induced by the off-center displacements of the Pb and Bi cations. Magnetic susceptibility measurements evidence the antiferromagnetic ordering in Bi0.81Pb0.19FeO2.905 at low temperatures. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000302487500018 |
Publication Date |
2012-03-13 |
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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 |
27 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
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Call Number |
UA @ lucian @ c:irua:97389 |
Serial |
1829 |
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Author |
Espinoza Torres, C.; Condó, A.M.; Haberkorn, N.; Zelaya, E.; Schryvers, D.; Guimpel, J.; Lovey, F.C. |
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Title |
Structures in textured Cu-Al-Ni shape memory thin films grown by sputtering |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Materials characterization |
Abbreviated Journal |
Mater Charact |
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Volume |
96 |
Issue |
|
Pages |
256-262 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure and texture formation in CuAlNi thin films of different thicknesses (1 μm to 5 μm) grown by DC magnetron sputtering without any intentional heating of the substrate are reported. The as-grown films present grains with an average size of 20 nm. The films with thickness of 1 μm have a single metastable phase with a hexagonal structure and are textured with planes (0002) parallel to the plane of the films. It was observed that thicker films present phase coexistence between metastable hexagonal and body centered cubic structures with a gradual increment of the body centered cubic phase fraction. The films with thickness of 5 μm are textured with planes (0002) and View the MathML source101¯0 in the hexagonal structure, whereas in the body centered cubic structure the films are textured with {110} planes parallel to the plane of the films. This fact can be associated with self-heating of the substrate during the growth of the films and with the relative stability of the metastable phases. Free standing films annealed in a second step (1123 K for 1 h) present austenitic phase with L21 structure and sub-micrometric grains textured with {220}L21 planes parallel to the plane of the films. The martensitic transformation temperature was determined from the analysis of resistance against temperature measurements. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000343346400032 |
Publication Date |
2014-08-10 |
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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 |
1044-5803; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.714 |
Times cited |
9 |
Open Access |
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Notes |
(CONICET PIP 11220090100457) and MINCYT-FWO International Exchange Project FW/09/03 is also acknowledged |
Approved |
Most recent IF: 2.714; 2014 IF: 1.845 |
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Call Number |
UA @ lucian @ c:irua:118931 |
Serial |
3321 |
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Author |
Razdobarin, A.G.; Mukhin, E.E.; Semenov, V.V.; Yu.Tolstyakov, S.; Kochergin, M.M.; Kurskiev, G.S.; Podushnikova, K.A.; Kirilenko, D.A.; Sitnikova, A.A.; Gorodetsky, А.Е.; Bukhovets, V.L.; Zalavutdinov, R.K.; Zakharov, А.P.; Arkhipov, I.I.; Voitsenya, V.S.; Bondarenko, V.N.; Konovalov, V.G.; Ryzhkov, I.V.; |
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Title |
High reflective mirrors for in-vessel applications in ITER |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Nuclear instruments and methods in physics research : A: accelerators, spectrometers, detectors and associated equipment |
Abbreviated Journal |
Nucl Instrum Meth A |
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Volume |
623 |
Issue |
2 |
Pages |
809-811 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure and surface morphology of aluminum and silver mirrors covered with protective dielectric oxide layer were studied by means of TEM and SEM. The presence of needle-like pores throughout the thickness of the ZrO(2) film and bubble-like pores in Al(2)O(3) was observed. The test for resistivity to deuterium ion bombardment shows that the exposition to a fluence of similar to 2 x 10(20) ions/cm(2) with the ion energy of 40-50 eV results in appearance of blisters on the surface of mirrors covered wit h Al(2)O(3). For the mirrors protected with ZrO(2) no noticeable changes in surface morphology and reflectivity were found even after order of magnitude higher ion fluence. The effect of different porous structures on blistering phenomena is discussed. (C) 2010 Elsevier B.V. All rights reserved. |
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Thesis |
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Publisher |
Elsevier Science |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000284343600041 |
Publication Date |
2010-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0168-9002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.362 |
Times cited |
4 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 1.362; 2010 IF: 1.142 |
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Call Number |
UA @ lucian @ c:irua:95545 |
Serial |
1442 |
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Author |
Zhang, X.F.; Van Tendeloo, G.; Amelinckx, S.; Pelloquin, D.; Michel, C.; Hervieu, M.; Raveau, B. |
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Title |
Structural aspects of Bi2-xPbxSr3.5Cu2(CO3)O8-\delta for 0\leq x\leq0.75 : an electron-microscopy study |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
113 |
Issue |
2 |
Pages |
327-344 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure and defect structure of Bi2-xPbxSr3.5Cu2 (CO3)O8-delta compounds with 0 less-than-or-equal-to x less-than-or-equal-to 0.75 are carefully investigated by electron diffraction and high-resolution electron microscopy. All compounds have an orthorhombic structure with a almost-equal-to b almost-equal-to 5.4 angstrom and c almost-equal-to 39.5 angstrom. The length of the b-axis decreases monotonically with increasing x. The space group for the basic structure is Abm2. The structure can be considered as an intergrowth of Bi2Sr2CuO6 lamellae with Sr2CuO2 (CO3) lamellae along the c-axis. CO3 groups behave as bridges connecting the CuO6 octahedra. In the x = 0 compound the carbon atoms are shifted away from their symmetry positions; the orientational ordering of the CO3 groups (or the carbon shift) in successive CO planes alternates along +b and -b. Typical Bi-type and Pb-type modulations are found along the b-axis up to a Pb content x = 0.5. Electron beam irradiation destroys the ordering of the CO3 groups and alters the modulated structure. (C) 1994 Academic press, inc. |
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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 |
London |
Editor |
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Language |
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Wos |
A1994PX18600016 |
Publication Date |
2002-10-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.133 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
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Call Number |
UA @ lucian @ c:irua:99810 |
Serial |
3210 |
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| Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Singh, S.K.; Peeters, F.M. |
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Title |
Stable half-metallic monolayers of FeCl2 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
106 |
Issue |
106 |
Pages |
192404 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 possess three Raman-active (130, 179, and 237 cm(-1)) and one infrared-active (279 cm(-1)) phonon branches. The electronic band dispersion of the 1T-FeCl2 is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K. (C) 2015 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000355008100020 |
Publication Date |
2015-05-13 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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|
| |
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
84 |
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). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.411; 2015 IF: 3.302 |
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| |
Call Number |
c:irua:126411 |
Serial |
3143 |
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| Permanent link to this record |
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| |
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Author |
Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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| |
Title |
Vacancy formation and oxidation characteristics of single layer TiS3 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
119 |
Issue |
119 |
Pages |
10709-10715 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
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Wos |
000354912200063 |
Publication Date |
2015-04-28 |
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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 |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
51 |
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. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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| |
Call Number |
c:irua:126410 |
Serial |
3829 |
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| Permanent link to this record |
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Author |
Galvan-Moya; Misko, V.R.; Peeters, F.M. |
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| |
Title |
Chainlike transitions in Wigner crystals : sequential versus nonsequential |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
92 |
Issue |
92 |
Pages |
064112 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural transitions of the ground state of a system of repulsively interacting particles confined in a quasi-one-dimensional channel, and the effect of the interparticle interaction as well as the functional form of the confinement potential on those transitions are investigated. Although the nonsequential ordering of transitions (non-SOT), i.e., the 1 – 2 – 4 – 3 – 4 – 5 – 6 – ... sequence of chain configurations with increasing density, is widely robust as predicted in a number of theoretical studies, the sequential ordering of transitions (SOT), i.e., the 1 – 2 – 3 – 4 – 5 – 6 – ... chain, is found as the ground state for long-ranged interparticle interaction and hard-wall-like confinement potentials. We found an energy barrier between every two different phases around its transition point, which plays an important role in the preference of the system to follow either a SOT or a non-SOT. However, that preferential transition requires also the stability of the phases during the transition. Additionally, we analyze the effect of a small structural disorder on the transition between the two phases around its transition point. Our results show that a small deformation of the triangular structure changes dramatically the picture of the transition between two phases, removing in a considerable region the non-SOT in the system. This feature could explain the fact that the non-SOT is, up to now, not observed in experimental systems, and suggests a more advanced experimental setup to detect the non-SOT. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000359859400003 |
Publication Date |
2015-08-21 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Odysseus and Methusalem programmes of the Flemish government. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:127753 |
Serial |
4148 |
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| Permanent link to this record |
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| |
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Author |
Neek-Amal, M; Peeters, F.M. |
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| |
Title |
Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
155430 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000363294100005 |
Publication Date |
2015-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
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 |
5 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:129448 |
Serial |
4221 |
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| Permanent link to this record |
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Author |
Yang, W.; Nelissen, K.; Kong, M.; Zeng, Z.; Peeters, F.M. |
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| |
Title |
Structure of binary colloidal systems confined in a quasi-one-dimensional channel |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
79 |
Issue |
4 |
Pages |
041406,1-041406,6 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural properties of a binary colloidal quasi-one-dimensional system confined in a narrow channel are investigated through modified Monte Carlo simulations. Two species of particles with different magnetic moment interact through a repulsive dipole-dipole force are confined in a quasi-one-dimensional channel. The impact of three decisive parameters (the density of particles, the magnetic-moment ratio, and the fraction between the two species) on the transition from disordered phase to crystal-like phases and the transitions among the different mixed phases are summarized in a phase diagram. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000265941300077 |
Publication Date |
2009-04-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.366 |
Times cited |
11 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 2.366; 2009 IF: 2.400 |
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| |
Call Number |
UA @ lucian @ c:irua:77021 |
Serial |
3308 |
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| Permanent link to this record |
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Author |
Pilehvar, S.; Jambrec, D.; Gebala, M.; Schuhmann, W.; De Wael, K. |
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| |
Title |
Intercalation of proflavine in ssDNA aptamers : effect on binding of the specific target chloramphenicol |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Electroanalysis |
Abbreviated Journal |
Electroanal |
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| |
Volume |
27 |
Issue |
8 |
Pages |
1836-1841 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
The structural modification of ssDNA-based aptamers upon specific binding of its target molecule leads to changes of the charge-transfer resistance (Rct) of a negatively-charged free-diffusing redox probe. The aptamer adopts a structure due to self-hybridization which is stabilized using profalvine as intercalator. The pre-organized aptamer structure is used to detect chloramphenicol (CAP) requiring a substantial change of the aptamer structure indicated by a CAP concentration dependent increase in the Rct values. Pre-incubation of the aptamer-modified electrode with an intercalator allows for the modulation of the aptamer/target interaction and hence for a modulation of the CAP-dependent variation of the Rct values. |
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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 |
000359737500006 |
Publication Date |
2015-06-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1040-0397 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.851 |
Times cited |
5 |
Open Access |
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Notes |
; D. J., M. G., W. S. are grateful for financial support to the Deutsch-Israelische Projektkooperation (DIP) in the framework of the project “Nanoengineered optoelectronics with biomaterials and bioinspired assemblies” funded by the Deutsche Forschungsgemeinschaft. S. P. and K. D. W. are thankful to UA for DOCPRO financial support. ; |
Approved |
Most recent IF: 2.851; 2015 IF: 2.138 |
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Call Number |
UA @ admin @ c:irua:126494 |
Serial |
5666 |
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| Permanent link to this record |
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Author |
Cassidy, S.J.; Batuk, M.; Batuk, D.; Hadermann, J.; Woodruff, D.N.; Thompson, A.L.; Clarke, S.J. |
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Title |
Complex Microstructure and Magnetism in Polymorphic CaFeSeO |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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| |
Volume |
55 |
Issue |
55 |
Pages |
10714-10726 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structural complexity of the antiferromagnetic oxide selenide CaFeSeO is described. The compound contains puckered FeSeO layers composed of FeSe2O2 tetrahedra sharing all their vertexes. Two polymorphs coexist that can be derived from an archetype BaZnSO structure by cooperative tilting of the FeSe2O2 tetrahedra. The polymorphs differ in the relative arrangement of the puckered layers of vertex-linked FeSe2O2 tetrahedra. In a noncentrosymmetric Cmc21 polymorph (a = 3.89684(2) A, b = 13.22054(8) A, c = 5.93625(2) A) the layers are related by the C-centering translation, while in a centrosymmetric Pmcn polymorph, with a similar cell metric (a = 3.89557(6) A, b = 13.2237(6) A, c = 5.9363(3) A), the layers are related by inversion. The compound shows long-range antiferromagnetic order below a Neel temperature of 159(1) K with both polymorphs showing antiferromagnetic coupling via Fe-O-Fe linkages and ferromagnetic coupling via Fe-Se-Fe linkages within the FeSeO layers. The magnetic susceptibility also shows evidence for weak ferromagnetism which is modeled in the refinements of the magnetic structure as arising from an uncompensated spin canting in the noncentrosymmetric polymorph. There is also a spin glass component to the magnetism which likely arises from the disordered regions of the structure evident in the transmission electron microscopy. |
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Address |
Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford , South Parks Road, Oxford OX1 3QR, United Kingdom |
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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 |
English |
Wos |
000385785700085 |
Publication Date |
2016-10-05 |
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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 |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.857 |
Times cited |
6 |
Open Access |
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Notes |
We acknowledge the financial support of the EPSRC (Grants EP/I017844/1 and EP/M020517/1), the Leverhulme Trust (RPG-2014-221), and the Diamond Light Source (studentship support for S. J. Cassidy). We thank the ESTEEM2 network for enabling the electron microscopy investigations and the ISIS facility and the Diamond Light Source Ltd. for the award of beam time. We thank Dr. P. Manuel for assistance on WISH, Dr. R. I. Smith for assistance on GEM and POLARIS, and Dr. C. Murray and Dr. A. Baker for assistance on I11. |
Approved |
Most recent IF: 4.857 |
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Call Number |
EMAT @ emat @ c:irua:136823 |
Serial |
4312 |
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| Permanent link to this record |
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Author |
Scalise, E.; Houssa, M.; Pourtois, G.; van den Broek, B.; Afanas'ev, V.; Stesmans, A. |
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Title |
Vibrational properties of silicene and germanene |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Nano Research |
Abbreviated Journal |
Nano Res |
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| |
Volume |
6 |
Issue |
1 |
Pages |
19-28 |
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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 |
The structural and vibrational properties of two-dimensional hexagonal silicon (silicene) and germanium (germanene) are investigated by means of first-principles calculations. It is predict that the silicene (germanene) structure with a small buckling of 0.44 (0.7 ) and bond lengths of 2.28 (2.44 ) is energetically the most favorable, and it does not exhibit imaginary phonon mode. The calculated non-resonance Raman spectra of silicene is characterized by a main peak at about 575 cm(-1), namely the G-like peak. For germanene, the highest peak is at about 290 cm(-1). Extensive calculations on armchair silicene nanoribbons and armchair germanene nanoribbons are also performed, with and without hydrogenation of the edges. The studies reveal other Raman peaks mainly distributed at lower frequencies than the G-like peak which could be attributed to the defects at the edges of the ribbons, thus not present in the Raman spectra of non-defective silicene and germanene. Particularly the Raman peak corresponding to the D mode is found to be located at around 515 cm(-1) for silicene and 270 cm(-1) for germanene. The calculated G-like and the D peaks are likely the fingerprints of the Raman spectra of the low-buckled structures of silicene and germanene. |
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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 |
000313658800003 |
Publication Date |
2012-12-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1998-0124;1998-0000; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.354 |
Times cited |
105 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.354; 2013 IF: 6.963 |
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Call Number |
UA @ lucian @ c:irua:110106 |
Serial |
3846 |
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| Permanent link to this record |
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Author |
Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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Title |
Structural and vibrational properties of amorphous GeO2 from first-principles |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
98 |
Issue |
20 |
Pages |
202110,1-202110,3 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The structural and vibrational properties of amorphous germanium oxide (a-GeO<sub>2</sub>) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO<sub>2</sub> structure by first-principles molecular dynamics and analyze its structural properties. The vibrational spectra is then calculated within a density-functional approach. Both static and dynamic properties are in good agreement with experimental data. We next generate defects in our structure (oxygen vacancies with several density and charge states) and consider the most stable atomic configurations, focusing on the vibrational features of threefold coordinated O and divalent Ge centers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000290812100038 |
Publication Date |
2011-05-20 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
226 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
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| |
Call Number |
UA @ lucian @ c:irua:90222 |
Serial |
3202 |
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| Permanent link to this record |
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Author |
Piacente, G.; Schweigert, I.V.; Betouras, J.J.; Peeters, F.M. |
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| |
Title |
Structural properties and melting of a quasi-one dimensional classical Wigner crystal |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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| |
Volume |
128 |
Issue |
2-3 |
Pages |
57-61 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural and melting properties of a quasi-one dimensional system of charged particles, interacting through a screened Coulomb potential are investigated. Depending on the density and the screening length, the system crystallizes in different lattice structures. The structural phase transitions between them are of first or second order. The melting of the system is studied through Monte Carlo simulations and reentrant behavior as a function of density is observed as well as evidence of anisotropic melting. (C) 2003 Published by Elsevier Ltd. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000185533100004 |
Publication Date |
2003-08-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0038-1098; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.554 |
Times cited |
9 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.554; 2003 IF: 1.602 |
|
| |
Call Number |
UA @ lucian @ c:irua:102790 |
Serial |
3253 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
|
| |
Title |
N-doped graphene : polarization effects and structural properties |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
93 |
Issue |
93 |
Pages |
174112 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000376245900002 |
Publication Date |
2016-05-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:134148 |
Serial |
4212 |
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| Permanent link to this record |
| |
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| |
|
Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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| |
Title |
Theoretical study of silicene and germanene |
Type |
P1 Proceeding |
| |
Year |
2013 |
Publication |
Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5 |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
|
|
| |
Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The structural and electronic properties of silicene and germanene on metallic and non-metallic substrates are investigated theoretically, using first-principles simulations. We first study the interaction of silicene with Ag(111) surfaces, focusing on the (4x4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), silicene is predicted to be semiconducting, with a computed energy gap of about 0.3 eV. However, the charge transfer occurring at the silicene/Ag(111) interface leads to an overall metallic system. We next investigate the interaction of silicene and germanene with hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (semiconducting) (0001) ZnS or ZnSe surfaces, silicene and germanene are found to be semiconducting. Remarkably, the nature (indirect or direct) and magnitude of their energy band gap can be controlled by an out-of-plane electric field. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
Electrochemical soc inc |
Place of Publication |
Pennington |
Editor |
|
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| |
Language |
|
Wos |
000354468000006 |
Publication Date |
2013-05-02 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
978-1-60768-374-2; 978-1-62332-023-2 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
6 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:134451 |
Serial |
4529 |
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| Permanent link to this record |
| |
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| |
|
Author |
Zhu, W.; Van Tendeloo, M.; Alloul, A.; Vlaeminck, S.E. |
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| |
Title |
Towards mainstream partial nitritation/anammox in four seasons : feasibility of bioaugmentation with stored summer sludge for winter anammox assistance |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Bioresource technology |
Abbreviated Journal |
Bioresource Technol |
|
| |
Volume |
347 |
Issue |
|
Pages |
126619-11 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
|
| |
Abstract |
The strong effect of low temperatures on anammox challenges its mainstream application over the winter in temperate climates. Winter bioaugmentation with stored summer surplus sludge is a potential solution to guarantee sufficient nitrogen removal in winter. Firstly, the systems for which nitrogen removal deteriorated by the temperature decrease (25 °C → 20 °C) could be fully restored bioaugmenting with granules resp. flocs stored for 6 months at 118 resp. 220% of the initial biomass levels. Secondly, the reactivation of these stored sludges was tested in lower temperature systems (15.3 ± 0.4/10.4 ± 0.4 °C). Compared to the activity before storage, between 56% and 41% of the activity of granules was restored within one month, and 41%–32% for flocs. Additionally, 85–87% of granules and 50–53% of flocs were retained in the systems. After reactivation (15.3 ± 0.4/10.4 ± 0.4 °C), a more specialized community was formed (diversity decreased) with Candidatus Brocadia still dominant in terms of relative abundance. Capital and operating expenditures (CAPEX, OPEX) were negligible, representing only 0.19–0.36% of sewage treatment costs. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000781730900001 |
Publication Date |
2021-12-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0960-8524 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
11.4 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 11.4 |
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| |
Call Number |
UA @ admin @ c:irua:185210 |
Serial |
7220 |
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| Permanent link to this record |
| |
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| |
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Author |
Penders, A.; Konstantinovic, M.J.; Van Renterghem, W.; Bosch, R.W.; Schryvers, D. |
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| |
Title |
TEM investigation of SCC crack tips in high Si stainless steel tapered specimens |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
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| |
Volume |
|
Issue |
|
Pages |
|
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The stress corrosion cracking (SCC) mechanism is investigated in high Si duplex stainless steel in a simulated PWR environment based on TEM analysis of FIB-extracted SCC crack tips. The microstructural investigation in the near vicinity of SCC crack tips illustrates a strain-rate dependence in SCC mechanisms. Detailed analysis of the crack tip morphology, that includes crack tip oxidation and surrounding deformation field, indicates the existence of an interplay between corrosion- and deformation-driven failure as a function of the strain rate. Slow strain-rate crack tips exhibit a narrow cleavage failure which can be linked to the film-induced failure mechanism, while rounded shaped crack tips for faster strain rates could be related to the strain-induced failure. As a result, two nominal strain-rate-dependent failure regimes dominated either by corrosion or deformation-driven cracking mechanisms can be distinguished. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
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| |
Language |
|
Wos |
000695956400001 |
Publication Date |
2021-09-14 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1478-422x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
0.879 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 0.879 |
|
| |
Call Number |
UA @ admin @ c:irua:181533 |
Serial |
6892 |
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| Permanent link to this record |
| |
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| |
|
Author |
Földi, P.; Benedict, M.G.; Kalman, O.; Peeters, F.M. |
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| |
Title |
Quantum rings with time-dependent spin-orbit coupling: Spintronic Rabi oscillations and conductance properties |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
80 |
Issue |
16 |
Pages |
165303,1-165303,10 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The strength of the (Rashba-type) spin-orbit coupling in mesoscopic semiconductor rings can be tuned with external gate voltages. Here we consider the case of a periodically changing spin-orbit interaction strength in time as induced by sinusoidal voltages. In a closed one dimensional quantum ring with weak spin-orbit coupling, Rabi oscillations are shown to appear. We find that the time evolution of initially localized wave packets exhibits a series of collapse and revival phenomena. Partial revivalsthat are typical in nonlinear systemsare shown to correspond to superpositions of states localized at different spatial positions along the ring. These spintronic Schrödinger-cat states appear periodically, and similarly to their counterparts in other physical systems, they are found to be sensitive to disturbances caused by the environment. The time-dependent spin transport problem, when leads are attached to the ring, is also solved. We show that the sideband currents induced by the oscillating spin-orbit interaction strength can become the dominant output channel, even in the presence of moderate thermal fluctuations and random scattering events. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
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| |
Language |
|
Wos |
000271352100078 |
Publication Date |
2009-10-12 |
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| |
Series Editor |
|
Series Title |
|
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 |
26 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
|
| |
Call Number |
UA @ lucian @ c:irua:80002 |
Serial |
2784 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Strain-engineered graphene through a nanostructured substrate : 2 : pseudomagnetic fields |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
85 |
Issue |
19 |
Pages |
195446-195446,6 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The strain-induced pseudomagnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. A step, an elongated trench, a one-dimensional barrier, a spherical bubble, a Gaussian bump, and a Gaussian depression are considered as support structures for graphene. From the obtained optimum configurations we found very strong induced pseudomagnetic fields which can reach up to similar to 1000 T due to the strain-induced deformations in the supported graphene. Different magnetic confinements with controllable geometries are found by tuning the pattern of the substrate. The resulting induced magnetic fields for graphene on top of a step, barrier, and trench are calculated. In contrast to the step and trench the middle part of graphene on top of a barrier has zero pseudomagnetic field. This study provides a theoretical background for designing magnetic structures in graphene by nanostructuring substrates. We found that altering the radial symmetry of the deformation changes the sixfold symmetry of the induced pseudomagnetic field. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
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| |
Language |
|
Wos |
000304394800013 |
Publication Date |
2012-05-23 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the ESF EUROCORE program EuroGRAPHENE: CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:98943 |
Serial |
3167 |
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| Permanent link to this record |
| |
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| |
|
Author |
Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. |
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| |
Title |
Band flattening in buckled monolayer graphene |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
102 |
Issue |
24 |
Pages |
245427 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. |
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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 |
|
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| |
Language |
|
Wos |
000602844600007 |
Publication Date |
2020-12-28 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
27 |
Open Access |
OpenAccess |
|
| |
Notes |
; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:175021 |
Serial |
6684 |
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| Permanent link to this record |
| |
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| |
|
Author |
Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. |
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| |
Title |
Acoustically driven stark effect in transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
|
| |
Volume |
15 |
Issue |
9 |
Pages |
15371-15380 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000703553600129 |
Publication Date |
2021-08-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
13.942 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 13.942 |
|
| |
Call Number |
UA @ admin @ c:irua:182545 |
Serial |
7415 |
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| Permanent link to this record |
| |
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| |
|
Author |
Vodolazov, D.Y.; Peeters, F.M. |
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| |
Title |
Stable and metastable states in a mesoscopic superconducting “eight” loop in presence of an external magnetic field |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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| |
Volume |
400 |
Issue |
3-4 |
Pages |
165-170 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The stable and metastable states of different configurations of a mesoscopic loop in the form of an eight is studied in the presence of a magnetic field. We find that for certain configurations the current is equal to zero for any value of the magnetic field leading to a magnetic field independent superconducting state. The state with fixed phase circulation becomes unstable when the momentum of the superconducting electrons reaches a critical value. At this moment the kinetic energy of the superconducting condensate becomes of the same order as the potential energy of the Cooper pairs and it leads to an instability. Numerical analysis of the time-dependent Ginzburg-Landau equations shows that the absolute value of the order parameter changes gradually at the transition from a state with one phase circulation to another although the vorticity change occurs abruptly. (C) 2003 Elsevier B.V. All rights reserved. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000187726300010 |
Publication Date |
2003-09-17 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0921-4534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.404 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.404; 2004 IF: 1.072 |
|
| |
Call Number |
UA @ lucian @ c:irua:103757 |
Serial |
3142 |
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| Permanent link to this record |
| |
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| |
|
Author |
Abakumov, A.M.; d' Hondt, H.; Rossell, M.D.; Tsirlin, A.A.; Gutnikova, O.; Filimonov, D.S.; Schnelle, W.; Rosner, H.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V. |
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| |
Title |
Coupled anion and cation ordering in Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficientperovskites |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
183 |
Issue |
12 |
Pages |
2845-2854 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The Sr3RFe4O10.5 (R=Y, Ho, Dy) anion-deficient perovskites were prepared using a solid-state reaction in evacuated sealed silica tubes. Transmission electron microscopy and 57Fe Mössbauer spectroscopy evidenced a complete A-cations and oxygen vacancies ordering. The structure model was further refined by ab initio structure relaxation, based on density functional theory calculations. The compounds crystallize in a tetragonal a≈2√2ap≈11.3 Å, с≈4сp≈16 Å unit cell (ap: parameter of the perovskite subcell) with the P42/mnm space group. Oxygen vacancies reside in the (FeO5/4□3/4) layers, comprising corner-sharing FeO4 tetrahedra and FeO5 tetragonal pyramids, which are sandwiched between the layers of the FeO6 octahedra. Smaller R atoms occupy the 9-fold coordinated position, whereas the 10-fold coordinated positions are occupied by larger Sr atoms. The Fe sublattice is ordered aniferromagnetically up to at least 500 K, while the rare-earth sublattice remains disordered down to 2 K. |
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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 |
000285431100014 |
Publication Date |
2010-10-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.299 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.299; 2010 IF: 2.261 |
|
| |
Call Number |
UA @ lucian @ c:irua:88071 |
Serial |
533 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
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| |
Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
850-866 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
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Wos |
000353695400010 |
Publication Date |
2015-03-24 |
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1815-2406;1991-7120; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.004 |
Times cited |
24 |
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Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
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Call Number |
c:irua:126028 |
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3593 |
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