Records |
Author |
Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S. |
Title |
Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
124 |
Issue |
21 |
Pages |
11609-11616 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures. |
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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 |
000614615900022 |
Publication Date |
2020-05-04 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
Call Number |
UA @ admin @ c:irua:176187 |
Serial |
7852 |
Permanent link to this record |
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Author |
Korkmaz, Y.A.; Bulutay, C.; Sevik, C. |
Title |
k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
13 |
Pages |
7439-7450 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers. |
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 |
000639044400045 |
Publication Date |
2021-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:178264 |
Serial |
8136 |
Permanent link to this record |
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Author |
Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P. |
Title |
Unveiling the electronic structure of pseudotetragonal WO₃ thin films |
Type |
A1 Journal article |
Year |
2023 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
|
Volume |
14 |
Issue |
32 |
Pages |
7208-7214 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001044522400001 |
Publication Date |
2023-08-08 |
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 |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5.7; 2023 IF: 9.353 |
Call Number |
UA @ admin @ c:irua:198391 |
Serial |
8951 |
Permanent link to this record |
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Author |
Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C. |
Title |
Approaches to calculation of exciton interaction energies for a molecular dimer |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
Volume |
108 |
Issue |
|
Pages |
19155-19162 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000225695100015 |
Publication Date |
2004-12-09 |
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 |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
35 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
Call Number |
UA @ lucian @ c:irua:50259 |
Serial |
147 |
Permanent link to this record |
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Author |
Nourbakhsh, A.; Cantoro, M.; Klekachev, A.; Clemente, F.; Sorée, B.; van der Veen, M.H.; Vosch, T.; Stesmans, A.; Sels, B.; de Gendt, S. |
Title |
Tuning the Fermi level of SiO2-supported single-layer graphene by thermal annealing |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
114 |
Issue |
5 |
Pages |
6894-6900 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
The effects of thermal annealing in inert Ar gas atmosphere of SiO2-supported, exfoliated single-layer graphene are investigated in this work. A systematic, reproducible change in the electronic properties of graphene is observed after annealing. The most prominent Raman features in graphene, the G and 2D peaks, change in accord to what is expected in the case of hole doping. The results of electrical characterization performed on annealed, back-gated field-effect graphene devices show that the neutrality point voltage VNP increases monotonically with the annealing temperature, confirming the occurrence of excess hole accumulation. No degradation of the structural properties of graphene is observed after annealing at temperatures as high as 400 °C. Thermal annealing of single-layer graphene in controlled Ar atmosphere can therefore be considered a technique to reproducibly modify the electronic structure of graphene by tuning its Fermi level. |
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 |
000276562500002 |
Publication Date |
2010-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
54 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
Call Number |
UA @ lucian @ c:irua:89508 |
Serial |
3757 |
Permanent link to this record |
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Author |
Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. |
Title |
Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites |
Type |
A1 Journal Article |
Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
Volume |
127 |
Issue |
48 |
Pages |
23400-23411 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
Abstract |
CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. |
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 |
001116862000001 |
Publication Date |
2023-12-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
Call Number |
EMAT @ emat @c:irua:202124 |
Serial |
8985 |
Permanent link to this record |
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Author |
Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. |
Title |
Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling |
Type |
A1 Journal Article |
Year |
2023 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
Volume |
127 |
Issue |
47 |
Pages |
23023-23033 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
Abstract |
In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. |
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 |
001111637100001 |
Publication Date |
2023-11-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). |
Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
Call Number |
EMAT @ emat @c:irua:201671 |
Serial |
8974 |
Permanent link to this record |
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Author |
Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
Title |
A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions |
Type |
A1 Journal article |
Year |
2003 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
Volume |
107 |
Issue |
16 |
Pages |
3690-3696 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism. |
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 |
000182350200005 |
Publication Date |
2003-04-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.177; 2003 IF: 3.679 |
Call Number |
UA @ lucian @ c:irua:103300 |
Serial |
24 |
Permanent link to this record |
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Author |
Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. |
Title |
Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity |
Type |
A1 Journal article |
Year |
2004 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
Volume |
108 |
Issue |
|
Pages |
13905-13912 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000224164000003 |
Publication Date |
2004-09-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
13 |
Open Access |
|
Notes |
Fwo; Iuap P5/01 |
Approved |
Most recent IF: 3.177; 2004 IF: 3.834 |
Call Number |
UA @ lucian @ c:irua:49014 |
Serial |
92 |
Permanent link to this record |
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Author |
Liu, S.; Cool, P.; Collart, O.; van der Voort, P.; Vansant, E.F.; Lebedev, O.I.; Van Tendeloo, G.; Jiang, M. |
Title |
The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent |
Type |
A1 Journal article |
Year |
2003 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
Volume |
107 |
Issue |
|
Pages |
10405-10411 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000185401900013 |
Publication Date |
2003-09-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
134 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.177; 2003 IF: 3.679 |
Call Number |
UA @ lucian @ c:irua:46264 |
Serial |
1643 |
Permanent link to this record |
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Author |
Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. |
Title |
Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials |
Type |
A1 Journal article |
Year |
2002 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
Volume |
106 |
Issue |
|
Pages |
4470-4476 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000175356900019 |
Publication Date |
2002-07-26 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
23 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.177; 2002 IF: 3.611 |
Call Number |
UA @ lucian @ c:irua:46279 |
Serial |
1811 |
Permanent link to this record |
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|
Author |
Bittencourt, C.; Navio, C.; Nicolay, A.; Ruelle, B.; Godfroid, T.; Snyders, R.; Colomer, J.-F.; Lagos, M.J.; Ke, X.; Van Tendeloo, G.; Suarez-Martinez, I.; Ewels, C.P. |
Title |
Atomic oxygen functionalization of vertically aligned carbon nanotubes |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
42 |
Pages |
20412-20418 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Vertically aligned multiwalled carbon nanotubes (v-MWCNTs) are functionalized using atomic oxygen generated in a microwave plasma. X-ray photoelectron spectroscopy depth profile analysis shows that the plasma treatment effectively grafts oxygen exclusively at the v-MWCNT tips. Electron microscopy shows that neither the vertical alignment nor the structure of v-MWCNTs were affected by the plasma treatment. Density functional calculations suggest assignment of XPS C 1s peaks at 286.6 and 287.5 eV, to epoxy and carbonyl functional groups, respectively. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000296205600009 |
Publication Date |
2011-10-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
31 |
Open Access |
|
Notes |
Iap |
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:91890 |
Serial |
174 |
Permanent link to this record |
|
|
|
Author |
Stambula, S.; Gauquelin, N.; Bugnet, M.; Gorantla, S.; Turner, S.; Sun, S.; Liu, J.; Zhang, G.; Sun, X.; Botton, G.A. |
Title |
Chemical structure of nitrogen-doped graphene with single platinum atoms and atomic clusters as a platform for the PEMFC electrode |
Type |
A1 Journal article |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
118 |
Issue |
8 |
Pages |
3890-3900 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A platform for producing stabilized Pt atoms and clusters through the combination of an N-doped graphene support and atomic layer deposition (ALD) for the Pt catalysts was investigated using transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM). It was determined, using imaging and spectroscopy techniques, that a wide range of N-dopant types entered the graphene lattice through covalent bonds without largely damaging its structure. Additionally and most notably, Pt atoms and atomic clusters formed in the absence of nanoparticles. This work provides a new strategy for experimentally producing stable atomic and subnanometer cluster catalysts, which can greatly assist the proton exchange membrane fuel cell (PEMFC) development by producing the ultimate surface area to volume ratio catalyst. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000332188100004 |
Publication Date |
2014-02-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
57 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:115571 |
Serial |
352 |
Permanent link to this record |
|
|
|
Author |
Burriel, M.; Santiso, J.; Rossell, M.D.; Van Tendeloo, G.; Figueras, A.; Garcia, G. |
Title |
Enhancing total conductivity of La2NiO4+\delta epitaxial thin films by reducing thickness |
Type |
A1 Journal article |
Year |
2008 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
112 |
Issue |
29 |
Pages |
10982-10987 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000257724100057 |
Publication Date |
2008-06-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
35 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2008 IF: 3.396 |
Call Number |
UA @ lucian @ c:irua:76440 |
Serial |
1067 |
Permanent link to this record |
|
|
|
Author |
Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M. |
Title |
Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide |
Type |
A1 Journal article |
Year |
2006 |
Publication |
The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical |
Abbreviated Journal |
J Phys Chem B |
Volume |
110 |
Issue |
9 |
Pages |
4030-4038 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000235944500033 |
Publication Date |
2006-03-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
234 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.177; 2006 IF: 4.115 |
Call Number |
UA @ lucian @ c:irua:56988 |
Serial |
1540 |
Permanent link to this record |
|
|
|
Author |
Ustarroz, J.; Ke, X.; Hubin, A.; Bals, S.; Terryn, H. |
Title |
New insights into the early stages of nanoparticle electrodeposition |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
3 |
Pages |
2322-2329 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Electrodeposition is an increasingly important method to synthesize supported nanoparticles, yet the early stages of electrochemical nanoparticle formation are not perfectly understood. In this paper, the early stages of silver nanoparticle electrodeposition on carbon substrates have been studied by aberration-corrected TEM, using carbon-coated TEM grids as electrochemical electrodes. In this manner we have access to as-deposited nanoparticle size distribution and structural characterization at the atomic scale combined with electrochemical measurements, which represents a breakthrough in a full understanding of the nanoparticle electrodeposition mechanisms. Whereas classical models, based upon characterization at the nanoscale, assume that electrochemical growth is only driven by direct attachment, the results reported hereafter indicate that early nanoparticle growth is mostly driven by nanocluster surface movement and aggregation. Hence, we conclude that electrochemical nulceation and growth models should be revised and that an electrochemical aggregative growth mechanism should be considered in the early stages of nanoparticle electrodeposition. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000299584400037 |
Publication Date |
2011-12-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
104 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:96225 |
Serial |
2316 |
Permanent link to this record |
|
|
|
Author |
Shenderova, O.A.; Vlasov, I.I.; Turner, S.; Van Tendeloo, G.; Orlinskii, S.B.; Shiryaev, A.A.; Khomich, A.A.; Sulyanov, S.N.; Jelezko, F.; Wrachtrup, J. |
Title |
Nitrogen control in nanodiamond produced by detonation shock-wave-assisted synthesis |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
29 |
Pages |
14014-14024 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Development of efficient production methods of nanodiamond (ND) particles containing substitutional nitrogen and nitrogen-vacancy (NV) complexes remains an important goal in the nanodiamond community. ND synthesized from explosives is generally not among the preferred candidates for imaging applications owing to lack of optically active particles containing NV centers. In this paper, we have systematically studied representative classes of NDs produced by detonation shock wave conversion of different carbon precursor materials, namely, graphite and a graphite/hexogen mixture into ND, as well as ND produced from different combinations of explosives using different cooling methods (wet or dry cooling). We demonstrate that (i) the N content in nanodiamond particles can be controlled through a correct selection of the carbon precursor material (addition of graphite, explosives composition); (ii) particles larger than approximately 20 nm may contain in situ produced optically active NV centers, and (iii) in ND produced from explosives, NV centers are detected only in ND produced by wet synthesis. ND synthesized from a mixture of graphite/explosive contains the largest amount of NV centers formed during synthesis and thus deserves special attention. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000292892500009 |
Publication Date |
2011-06-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
54 |
Open Access |
|
Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:91259 |
Serial |
2342 |
Permanent link to this record |
|
|
|
Author |
Van Tendeloo, G.; van Heurck, C.; van Landuyt, J.; Amelinckx, S.; Verheijen, M.A.; van Loosdrecht, P.H.M.; Meijer, G. |
Title |
Phase transitions in C60 and the related microstructure: a study by electron diffraction and electron microscopy |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Journal of physical chemistry |
Abbreviated Journal |
|
Volume |
96 |
Issue |
|
Pages |
7424-7430 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
A1992JM58600054 |
Publication Date |
2005-03-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3654;1541-5740; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
33 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:4101 |
Serial |
2594 |
Permanent link to this record |
|
|
|
Author |
Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Meskin, P.E.; Churagulov, B.R.; Bouchard, M.; Colbeau-Justin, C.; Lebedev, O.I.; Van Tendeloo, G.; Yoshimura, M. |
Title |
Structural, textural, and electronic properties of a nanosized mesoporous ZnxTi1-xO2-x solid solution prepared by a supercritical drying route |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Journal of physical chemistry B |
Abbreviated Journal |
J Phys Chem B |
Volume |
109 |
Issue |
43 |
Pages |
20303-20309 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000232959800037 |
Publication Date |
2005-10-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1520-6106;1520-5207; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.177 |
Times cited |
34 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.177; 2005 IF: 4.033 |
Call Number |
UA @ lucian @ c:irua:54886 |
Serial |
3264 |
Permanent link to this record |
|
|
|
Author |
Shenderova, O.; Koscheev, A.; Zaripov, N.; Petrov, I.; Skryabin, Y.; Detkov, P.; Turner, S.; Van Tendeloo, G. |
Title |
Surface chemistry and properties of ozone-purified detonation nanodiamonds |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
20 |
Pages |
9827-9837 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Nanodiamond from ozone purification (NDO) demonstrates very distinctive properties within the class of detonation nanodiamonds, namely very high acidity and high colloidal stability in a broad pH range. To understand the origin of these unusual properties of NDO, the nature of the surface functional groups formed during detonation soot oxidation by ozone needs to be revealed. In this work, thermal desorption mass spectrometry (TDMS) and IR spectroscopy were used for the identification of surface groups and it was concluded that carboxylic anhydride groups prevail on the NDO surface. On the basis of the temperature profiles of the desorbed volatile products and their mass balance, it is hypothesized that decomposition of carboxylic anhydride groups from NDO during heating proceeds by two different mechanisms. Other distinctive features of NDO in comparison with air-treated nanodiamond are also reported. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000290652200001 |
Publication Date |
2011-04-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
105 |
Open Access |
|
Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:89556 |
Serial |
3394 |
Permanent link to this record |
|
|
|
Author |
Liang, D.; Follens, L.R.A.; Aerts, A.; Martens, J.A.; Van Tendeloo, G.; Kirschhock, C.E.A. |
Title |
TEM observation of aggregation steps in room-temperature silicalite-1 zeolite formation |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of physical chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
111 |
Issue |
39 |
Pages |
14283-14285 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000249838300002 |
Publication Date |
2007-09-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
41 |
Open Access |
|
Notes |
ESA; IWT – Flanders; FWO |
Approved |
Most recent IF: 4.536; 2007 IF: NA |
Call Number |
UA @ lucian @ c:irua:66617 |
Serial |
3481 |
Permanent link to this record |
|
|
|
Author |
Kovba, M.L.; Skolis, Y.Y.; Abakumov, A.M.; Hadermann, J.; Sukhushina, I.S. |
Title |
The synthesis and thermodynamic properties of strontium fluoromanganite Sr2.5Mn6O12.5-\deltaF2 |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Russian journal of physical chemistry A |
Abbreviated Journal |
Russ J Phys Chem A+ |
Volume |
84 |
Issue |
12 |
Pages |
2033-2038 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The existence of the [SrF(0.8)O(0.1)](2.5)[Mn(6)O(12)] = Sr(2.5)Mn(6)O(12.5 – delta)F(2) compound was established in the SrO-Mn(2)O(3)-SrF(2) system at 900A degrees C and p(O(2)) = 1 atm. The crystal structure of strontium fluoromanganite was determined from the X-ray powder diffraction data, electron diffraction, and high-resolution electron microscopy. It can be described in the monoclynic system with four Miller hklm indices: hklm: H = h a* + k b* + l c (1) (*) + m q (1), q (1), q (1) = c (2) (*) = gamma c (1) (*) , gamma a parts per thousand 0.632, a a parts per thousand a a parts per thousand 9.72 , b a parts per thousand 9.55 , c (1) a parts per thousand 2.84 , c (2) a parts per thousand 4.49 , monoclinic angle gamma a parts per thousand 95.6A degrees. The electromotive force method with a solid fluorine ion electrolyte was used to refine the composition of fluoromanganite and determine the thermodynamic functions of its formation from phases neighboring in the phase diagram (SrMn(3)O(6), Mn(2)O(3), SrF(2), and oxygen), Delta GA degrees, kJ/mol = -(111.7 +/- 1.9) + (89.5 +/- 1.5) x 10(-3) T. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000284775000004 |
Publication Date |
2011-02-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0036-0244;1531-863X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
0.581 |
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 0.581; 2010 IF: 0.503 |
Call Number |
UA @ lucian @ c:irua:99190 |
Serial |
3601 |
Permanent link to this record |
|
|
|
Author |
Leemans, J.; Singh, S.; Li, C.; Ten Brinck, S.; Bals, S.; Infante, I.; Moreels, I.; Hens, Z. |
Title |
Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
11 |
Issue |
9 |
Pages |
3339-3344 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000535177500024 |
Publication Date |
2020-05-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.7 |
Times cited |
24 |
Open Access |
OpenAccess |
Notes |
Universiteit Gent, GOA 01G01019 ; Fonds Wetenschappelijk Onderzoek, 17006602 FWO17/PDO/184 ; H2020 European Research Council, 714876 Phocona 815128 Realnano ; SIM-Flanders, SBO-QDOCCO ; Z.H. and S.B. acknowledge support by SIM-Flanders (SBO-QDOCCO). Z.H. acknowledges support by FWO-Vlaanderen (research project 17006602). Z.H. and I.M. acknowledge support by Ghent University (GOA n◦ 01G01019). J.L. acknowledges FWO-vlaanderen for a fellowship (SB PhD fellow at FWO). Sh.S acknowledges FWO postdoctoral funding (FWO17/PDO/184). This project has further received funding from the European Research Counsil under the European Union’s Horizon 2020 research and innovation programme (ERC Consolidator grant no. 815128 REALNANO and starting grant no. 714876 PHOCONA).; sygma |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
Call Number |
EMAT @ emat @c:irua:173994 |
Serial |
6657 |
Permanent link to this record |
|
|
|
Author |
Ao, Z.M.; Peeters, F.M. |
Title |
Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene |
Type |
A1 Journal article |
Year |
2010 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
114 |
Issue |
34 |
Pages |
14503-14509 |
Keywords ![sorted by Keywords field, descending order (down)](img/sort_desc.gif) |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications. |
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Place of Publication |
Washington, D.C. |
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Wos |
000281129100027 |
Publication Date |
2010-08-09 |
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ISSN |
1932-7447;1932-7455; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
110 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
Call Number |
UA @ lucian @ c:irua:84588 |
Serial |
882 |
Permanent link to this record |