Records |
Author |
Yin, S.; Tian, H.; Ren, Z.; Wei, X.; Chao, C.; Pei, J.; Li, X.; Xu, G.; Shen, G.; Han, G. |
Title |
Octahedral-shaped perovskite nanocrystals and their visible-light photocatalytic activity |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
Volume |
50 |
Issue |
45 |
Pages |
6027-6030 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Octahedral-shaped perovskite PbTiO3 nanocrystals (PT OCT) with well-defined {111} facets exposed have been successfully synthesized via a facile hydrothermal method by using LiNO3 as an ion surfactant. The Li-O bond on the surface of PT OCT nanocrystals is essential to the stability of such nanocrystals and also results in a dramatic high visible-light photocatalytic activity. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000335984700022 |
Publication Date |
2014-04-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.319 |
Times cited |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.319; 2014 IF: 6.834 |
Call Number |
UA @ lucian @ c:irua:117690 |
Serial |
2428 |
Permanent link to this record |
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Author |
Verbruggen, S.W.; Tytgat, T.; Van Passel, S.; Martens, J.A.; Lenaerts, S. |
Title |
Cost-effectiveness analysis to assess commercial TiO2 photocatalysts for acetaldehyde degradation in air |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemicke zvesti |
Abbreviated Journal |
Chem Pap |
Volume |
68 |
Issue |
9 |
Pages |
1273-1278 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
In the commercialisation of photocatalytic air purifiers, the performance as well as the cost of the catalytic material plays an important role. Where most comparative studies only regard the photocatalytic activity as a decisive parameter, in this study both activity and cost are taken into account. Using a cost-effectiveness analysis, six different commercially available TiO2-based catalysts are evaluated in terms of their activities in photocatalytic degradation of acetaldehyde as a model reaction for indoor air purification. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000336443400015 |
Publication Date |
2014-02-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0366-6352 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.258 |
Times cited |
10 |
Open Access |
|
Notes |
; S. W. V. wishes to thank the Research Foundation Flanders (FWO) for the financial support received. The authors are grateful to the University of Antwerp for supporting and funding this research. Evonik is sincerely thanked for providing catalyst samples for our experiments free of charge. All companies are thanked for providing specific pricing data. ; |
Approved |
Most recent IF: 1.258; 2014 IF: 1.468 |
Call Number |
UA @ admin @ c:irua:117297 |
Serial |
6174 |
Permanent link to this record |
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Author |
Morozov, V.A.; Lazoryak, B.I.; Shmurak, S.Z.; Kiselev, A.P.; Lebedev, O.I.; Gauquelin, N.; Verbeeck, J.; Hadermann, J.; Van Tendeloo, G. |
Title |
Influence of the structure on the properties of NaxEuy(MoO4)z red phosphors |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
26 |
Issue |
10 |
Pages |
3238-3248 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Scheelite related compounds (A',A '')(n)[(B',B '')O-4](m) with B', B '' = W and/or Mo are promising new materials for red phosphors in pc-WLEDs (phosphor-converted white-light-emitting-diode) and solid-state lasers. Cation substitution in CaMoO4 of Ca2+ by the combination of Na+ and Eu3+, with the creation of A cation vacancies, has been investigated as a factor for controlling the scheelite-type structure and the luminescent properties. Na5Eu(MoO4)(4) and NaxEu(2-x)/33+square(2-x)/3MoO4 (0.138 <= x <= 0.5) phases with a scheelite-type structure were synthesized by the solid state method; their structural characteristics were investigated using transmission electron microscopy. Contrary to powder synchrotron X-ray diffraction before, the study by electron diffraction and high resolution transmission electron microscopy in this paper revealed that Na0.286Eu0.571MoO4 has a (3 + 2)D incommensurately modulated structure and that (3 + 2)D incommensurately modulated domains are present in Na0.200Eu0.600MoO4. It also confirmed the (3 + 1)D incommensurately modulated character of Na(0.138)Eu(0.621)Mo04. The luminescent properties of all phases under near-ultraviolet (n-UV) light have been investigated. The excitation spectra of these phosphors show the strongest absorption at about 395 nm, which matches well with the commercially available n-UV-emitting GaN-based LED chip. The emission spectra indicate an intense red emission due to the D-5(0) -> F-7(2) transition of Eu3+, with local minima in the intensity at Na0.286Eu0.571MoO4 and Na0.200Eu0.600MoO4 for similar to 613 nm and similar to 616 nm bands. The phosphor Na5Eu(MoO4)(4) shows the brightest red light emission among the phosphors in the Na2MoO4-Eu2/3MoO4 system and the maximum luminescence intensity of Na5Eu(MoO4)(4) (lambda(ex) = 395 nm) in the D-5(0) -> F-7(2) transition region is close to that of the commercially used red phosphor YVO4:Eu3+ (lambda(ex) = 326 nm). Electron energy loss spectroscopy measurements revealed the influence of the structure and Na/Eu cation distribution on the number and positions of bands in the UV-optical-infrared regions of the EELS spectrum. |
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Corporate Author |
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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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000336637000028 |
Publication Date |
2014-05-01 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
53 |
Open Access |
|
Notes |
Fwo G039211n; Fwo G004413n; 278510 Vortex ECASJO_; |
Approved |
Most recent IF: 9.466; 2014 IF: 8.354 |
Call Number |
UA @ lucian @ c:irua:117765UA @ admin @ c:irua:117765 |
Serial |
1652 |
Permanent link to this record |
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Author |
Abakumov, A.M.; Tsirlin, A.A.; Bakaimi, I.; Van Tendeloo, G.; Lappas, A. |
Title |
Multiple twinning as a structure directing mechanism in layered rock-salt-type oxides : NaMnO2 polymorphism, redox potentials, and magnetism |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
26 |
Issue |
10 |
Pages |
3306-3315 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
New polymorphs of NaMnO2 have been observed using transmission electron microscopy and synchrotron X-ray powder diffraction. Coherent twin planes confined to the (NaMnO2) layers, parallel to the (10 (1) over bar) crystallographic planes of the monoclinic layered rock-salt-type alpha-NaMnO2 (O3) structure, form quasi-periodic modulated sequences, with the known alpha-and beta-NaMnO2 polymorphs as the two limiting cases. The energy difference between the polymorphic forms, estimated using a DFT-based structure relaxation, is on the scale of the typical thermal energies that results in a high degree of stacking disorder in these compounds. The results unveil the remarkable effect of the twin planes on both the magnetic and electrochemical properties. The polymorphism drives the magnetic ground state from a quasi-1D spin system for the geometrically frustrated alpha-polymorph through a two-leg spin ladder for the intermediate stacking sequence toward a quasi-2D magnet for the beta-polymorph. A substantial increase of the equilibrium potential for Na deintercalation upon increasing the concentration of the twin planes is calculated, providing a possibility to tune the electrochemical potential of the layered rock-salt ABO(2) cathodes by engineering the materials with a controlled concentration of twins. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000336637000036 |
Publication Date |
2014-05-01 |
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 |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
35 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2014 IF: 8.354 |
Call Number |
UA @ lucian @ c:irua:117766 |
Serial |
2232 |
Permanent link to this record |
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Author |
Batuk, M.; Batuk, D.; Abakumov, A.M.; Hadermann, J. |
Title |
Pb5Fe3TiO11Cl : a rare example of Ti(IV) in a square pyramidal oxygen coordination |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
215 |
Issue |
|
Pages |
245-252 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
A new oxychloride Pb5Fe3TiO11Cl has been synthesized using the solid state method. Its crystal and magnetic structure was investigated in the 1.5550 K temperature range using electron diffraction, high angle annular dark field scanning transmission electron microscopy, atomic resolution energy dispersive X-ray spectroscopy, neutron and X-ray powder diffraction. At room temperature Pb5Fe3TiO11Cl crystallizes in the P4/mmm space group with the unit cell parameters a=3.91803(3) Å and c=19.3345(2) Å. Pb5Fe3TiO11Cl is a new n=4 member of the oxychloride perovskite-based homologous series An+1BnO3n−1Cl. The structure is built of truncated Pb3Fe3TiO11 quadruple perovskite blocks separated by CsCl-type Pb2Cl slabs. The perovskite blocks consist of two layers of (Fe,Ti)O6 octahedra sandwiched between two layers of (Fe,Ti)O5 square pyramids. The Ti4+ cations are preferentially located in the octahedral layers, however, the presence of a noticeable amount of Ti4+ in a five-fold coordination environment has been undoubtedly proven using neutron powder diffraction and atomic resolution compositional mapping. Pb5Fe3TiO11Cl is antiferromagnetically ordered below 450(10) K. The ordered Fe magnetic moments at 1.5 K are 4.06(4) μB and 3.86(5) μB on the octahedral and square-pyramidal sites, respectively. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000336891300037 |
Publication Date |
2014-04-12 |
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 |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
4 |
Open Access |
|
Notes |
Fwo G.0184.09n. |
Approved |
Most recent IF: 2.299; 2014 IF: 2.133 |
Call Number |
UA @ lucian @ c:irua:117066 |
Serial |
3551 |
Permanent link to this record |
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Author |
Rehor, I.; Mackova, H.; Filippov, S.K.; Kucka, J.; Proks, V.; Slegerova, J.; Turner, S.; Van Tendeloo, G.; Ledvina, M.; Hruby, M.; Cigler, P.; |
Title |
Fluorescent nanodiamonds with bioorthogonally reactive protein-resistant polymeric coatings |
Type |
A1 Journal article |
Year |
2014 |
Publication |
ChemPlusChem |
Abbreviated Journal |
Chempluschem |
Volume |
79 |
Issue |
1 |
Pages |
21-24 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The novel synthesis of a polymeric interface grown from the surface of bright fluorescent nanodiamonds is reported. The polymer enables bioorthogonal attachment of various molecules by click chemistry; the particles are resistant to nonspecific protein adsorption and show outstanding colloidal stability in buffers and biological media. The coating fully preserves the unique optical properties of the nitrogen-vacancy centers that are crucial for bioimaging and sensoric 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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000337974900002 |
Publication Date |
2013-12-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2192-6506; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.797 |
Times cited |
34 |
Open Access |
|
Notes |
EU 7FP Program (no.262348); European Soft Matter Infrastructure; ESMI; ERC (grant no.246791)-COUNTATOMS; FWO |
Approved |
Most recent IF: 2.797; 2014 IF: 2.997 |
Call Number |
UA @ lucian @ c:irua:113088 |
Serial |
1235 |
Permanent link to this record |
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Author |
Goris, B.; Guzzinati, G.; Fernández-López, C.; Pérez-Juste, J.; Liz-Marzán, L.M.; Trügler, A.; Hohenester, U.; Verbeeck, J.; Bals, S.; Van Tendeloo, G. |
Title |
Plasmon mapping in Au@Ag nanocube assemblies |
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 |
28 |
Pages |
15356-15362 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag coreshell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000339368700031 |
Publication Date |
2014-06-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
41 |
Open Access |
OpenAccess |
Notes |
Fwo; 246791 Countatoms; 278510 Vortex; 335078 Colouratom; 262348 Esmi ECASJO;; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:118099UA @ admin @ c:irua:118099 |
Serial |
2644 |
Permanent link to this record |
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Author |
Mai, H.H.; Kaydashev, V.E.; Tikhomirov, V.K.; Janssens, E.; Shestakov, M.V.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Moshchalkov, V.V.; Lievens, P. |
Title |
Nonlinear optical properties of Ag nanoclusters and nanoparticles dispersed in a glass host |
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 |
29 |
Pages |
15995-16002 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The nonlinear absorption of Ag atomic clusters and nanoparticles dispersed in a transparent oxyfluoride glass host has been studied. The as-prepared glass, containing 0.15 atom % Ag, shows an absorption band in the UV/violet attributed to the presence of amorphous Ag atomic nanoclusters with an average size of 1.2 nm. Upon heat treatment the Ag nanoclusters coalesce into larger nanoparticles that show a surface plasmon absorption band in the visible. Open aperture z-scan experiments using 480 nm nanosecond laser pulses demonstrated nonsaturated and saturated nonlinear absorption with large nonlinear absorption indices for the Ag nanoclusters and nanoparticles, respectively. These properties are promising, e.g., for applications in optical limiting and objects contrast enhancement. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000339540700049 |
Publication Date |
2014-07-01 |
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 |
4.536 |
Times cited |
43 |
Open Access |
|
Notes |
FWO; Methusalem; funding from the European Research Council under the seventh Framework Program (FP7); ERC Grant 246791 COUNTATOMS and the EC project IFOX. |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:118626 |
Serial |
2353 |
Permanent link to this record |
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Author |
Filippousi, M.; Angelakeris, M.; Katsikini, M.; Paloura, E.; Efthimiopoulos, I.; Wang, Y.; Zamboulis, D.; Van Tendeloo, G. |
Title |
Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles |
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 |
29 |
Pages |
16209-16217 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells. |
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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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000339540700073 |
Publication Date |
2014-07-04 |
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 |
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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 |
47 |
Open Access |
|
Notes |
European Research Council under the seventh Framework Program (FP7); ERC Grant No. 246791 – COUNTATOMS; IAP-AIP functional Supramolecular structure IUAP P7/05 |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:118129 |
Serial |
3398 |
Permanent link to this record |
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Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000340075700048 |
Publication Date |
2014-07-02 |
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 |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) 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-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
Permanent link to this record |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000341064800041 |
Publication Date |
2014-07-07 |
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 |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
Permanent link to this record |
|
|
|
Author |
Abakumov, A.M.; Morozov, V.A.; Tsirlin, A.A.; Verbeeck, J.; Hadermann, J. |
Title |
Cation ordering and flexibility of the BO42- tetrahedra in incommensurately modulated CaEu2(BO4)4 (B = Mo, W) scheelites |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
Volume |
53 |
Issue |
17 |
Pages |
9407-9415 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The factors mediating cation ordering in the scheelite-based molybdates and tungstates are discussed on the basis of the incommensurately modulated crystal structures of the CaEu2(BO4)(4) (B = Mo, W) red phosphors solved from high-resolution synchrotron powder X-ray diffraction data. Monoclinic CaEu2(WO4)(4) adopts a (3 + 1)-dimensionally modulated structure [superspace group I2/b(alpha beta 0)00, a = 5.238 73(1)A, b = 5.266 35(1) A, c = 11.463 19(9) A, gamma = 91.1511(2)degrees, q = 0.56153(6)a* + 0.7708(9)b*, R-F = 0.050, R-p = 0.069], whereas tetragonal CaEu2(MoO4)(4) is (3 + 2)-dimensionally modulated [superspace group I4(1)/ a(alpha beta 0)00(-beta alpha 0)00, a = 5.238 672(7) A, c = 11.548 43(2) A, q(1) = 035331(8)a* + 0.82068(9)b*, q(2) = -0.82068(9)a* + 0.55331(8)b*, R-F = 0.061, R-p = 0.082]. In both cases the modulation arises from the ordering of the Ca/Eu cations and the cation vacancies at the A-sublattice of the parent scheelite ABO(4) structure. The cation ordering is incomplete and better described with harmonic rather than with steplike occupational modulation functions. The structures respond to the variation of the effective charge and cation size at the A-position through the flexible geometry of the MoO42- and WO42- tetrahedra demonstrating an alternation of stretching the B-O bond lengths and bending the O-B-O bond angles. The tendency towards A-site cation ordering in scheelites is rationalized using the difference in ionic radii and concentration of the A-site vacancies as parameters and presented in the form of a structure map. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Easton, Pa |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000341229600068 |
Publication Date |
2014-08-21 |
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 |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.857 |
Times cited |
48 |
Open Access |
|
Notes |
Fwo G039211n |
Approved |
Most recent IF: 4.857; 2014 IF: 4.762 |
Call Number |
UA @ lucian @ c:irua:119292UA @ admin @ c:irua:119292 |
Serial |
297 |
Permanent link to this record |
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|
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Author |
Sun, M.; Rousse, G.; Abakumov, A.M.; Van Tendeloo, G.; Sougrati, M.-T.; Courty, M.; Doublet, M.-L.; Tarascon, J.-M. |
Title |
An oxysulfate Fe2O(SO4)2 electrode for sustainable Li-based batteries |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
Volume |
136 |
Issue |
36 |
Pages |
12658-12666 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
High-performing Fe-based electrodes for Li-based batteries are eagerly pursued because of the abundance and environmental benignity of iron, with especially great interest in polyanionic compounds because of their flexibility in tuning the Fe3+/Fe2+ redox potential. We report herein the synthesis and structure of a new Fe-based oxysulfate phase, Fe2O(SO4)(2), made at low temperature from abundant elements, which electrochemically reacts with nearly 1.6 Li atoms at an average voltage of 3.0 V versus Li+/Li, leading to a sustained reversible capacity of similar to 125 mAh/g. The Li insertiondeinsertion process, the first ever reported in any oxysulfate, entails complex phase transformations associated with the position of iron within the FeO6 octahedra. This finding opens a new path worth exploring in the quest for new positive electrode materials. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000341544600029 |
Publication Date |
2014-08-14 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.858 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 13.858; 2014 IF: 12.113 |
Call Number |
UA @ lucian @ c:irua:119906 |
Serial |
96 |
Permanent link to this record |
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|
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Author |
Kurttepeli, M.; Deng, S.; Verbruggen, S.W.; Guzzinati, G.; Cott, D.J.; Lenaerts, S.; Verbeeck, J.; Van Tendeloo, G.; Detavernier, C.; Bals, S. |
Title |
Synthesis and characterization of photoreactive TiO2carbon nanosheet composites |
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 |
36 |
Pages |
21031-21037 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
We report the atomic layer deposition of titanium dioxide on carbon nanosheet templates and investigate the effects of postdeposition annealing in a helium environment using different characterization techniques. The crystallization of the titanium dioxide coating upon annealing is observed using in situ X-ray diffraction. The (micro)structural characterization of the films is carried out by scanning electron microscopy and advanced transmission electron microscopy techniques. Our study shows that the annealing of the atomic layer deposition processed and carbon nanosheets templated titanium dioxide layers in helium environment resulting in the formation of a porous, nanocrystalline and photocatalytically active titanium dioxide-carbon nanosheet composite film. Such composites are suitable for photocatalysis and dye-sensitized solar cells 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 |
Washington, D.C. |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000341619500034 |
Publication Date |
2014-08-23 |
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 |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
This research was funded by the Flemish research foundation FWO-Vlaanderen, by the European Research Council (Starting Grant No. 239865) and by the Special Research Fund BOF of Ghent University (GOA-01G01513). G.G, M.K., J.V., S.B., and G.V.T. acknowledge funding from the European Research Council under the seventh Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX and No. 335078 COLOURATOMS. ECASJO;; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:119085 |
Serial |
3416 |
Permanent link to this record |
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Author |
Mikhailova, D.; Reichel, P.; Tsirlin, A.A.; Abakumov, A.M.; Senyshyn, A.; Mogare, K.M.; Schmidt, M.; Kuo, C.Y.; Pao, C.W.; Pi, T.W.; Lee, J.F.; Hu, Z.; Tjeng, L.H.; |
Title |
Oxygen-driven competition between low-dimensional structures of Sr3CoMO6 and Sr3CoMO7-\delta with M = Ru,Ir |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
Dalton T |
Volume |
43 |
Issue |
37 |
Pages |
13883-13891 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We have realized a reversible structure transformation of one-dimensional 1D K4CdCl6-type Sr3CoMO6 with the Co2+/M4+ cation ordering into the two-dimensional 2D double layered Ruddlesden-Popper structure Sr3CoMO7-delta with a random distribution of Co and M (with M = Ru, Ir) upon increasing the partial oxygen pressure. The combined soft and hard X-ray absorption spectroscopy studies show that under transformation, Co and M cations were oxidized to Co3+ and M5+. During oxidation, high-spin Co2+ in Sr3CoMO6 first transforms into high-spin Co3+ in oxygen-deficient Sr3CoMO7-delta, and then further transforms into low-spin Co3+ in fully oxidized Sr3CoMO7 upon further increasing the partial pressure of oxygen. The 1D Sr3CoMO6 compound is magnetically ordered at low temperatures with the magnetic moments lying along the c-axis. Their alignment is parallel for Sr3CoRuO6 and antiparallel for Sr3CoIrO6. The 2D compounds reveal a spin-glass-like behavior related to the random distribution of magnetic cations in the structure. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000342074100009 |
Publication Date |
2014-07-28 |
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 |
1477-9226;1477-9234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.029 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.029; 2014 IF: 4.197 |
Call Number |
UA @ lucian @ c:irua:119960 |
Serial |
2545 |
Permanent link to this record |
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Author |
Bals, S.; Goris, B.; Liz-Marzan, L.M.; Van Tendeloo, G. |
Title |
Three-dimensional characterization of noble-metal nanoparticles and their assemblies by electron tomography |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
Volume |
53 |
Issue |
40 |
Pages |
10600-10610 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
New developments in the field of nanomaterials drive the need for quantitative characterization techniques that yield information down to the atomic scale. In this Review, we focus on the three-dimensional investigations of metal nanoparticles and their assemblies by electron tomography. This technique has become a versatile tool to understand the connection between the properties and structure or composition of nanomaterials. The different steps of an electron tomography experiment are discussed and we show how quantitative three-dimensional information can be obtained even at the atomic scale. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000342761500006 |
Publication Date |
2014-08-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1433-7851; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.994 |
Times cited |
58 |
Open Access |
OpenAccess |
Notes |
267867 Plasmaquo; 246791 Countatoms; 335078 Colouratom; 262348 Esmi; Fwo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 11.994; 2014 IF: 11.261 |
Call Number |
UA @ lucian @ c:irua:121093 |
Serial |
3646 |
Permanent link to this record |
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Author |
Proost, J.; Blaffart, F.; Turner, S.; Idrissi, H. |
Title |
On the Origin of Damped Electrochemical Oscillations at Silicon Anodes (Revisited) |
Type |
A1 Journal article |
Year |
2014 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
Volume |
15 |
Issue |
14 |
Pages |
3116-3124 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Electrochemical oscillations accompanying the formation of anodic silica have been shown in the past to be correlated with rather abrupt changes in the mechanical stress state of the silica film, commonly associated with some kind of fracture or porosification of the oxide. To advance the understanding on the origin of such oscillations in fluoride-free electrolytes, we have revisited a seminal experiment reported by Lehmann almost two decades ago. We thereby demonstrate that the oscillations are not stress-induced, and do not originate from a morphological transformation of the oxide in the course of anodisation. Alternatively, the mechanical features accompanying the oscillations can be explained by a partial relaxation of the field-induced electrostrictive stress. Furthermore, our observations suggest that the oscillation mechanism more likely results from a periodic depolarisation of the anodic silica. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000342770500029 |
Publication Date |
2014-08-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1439-4235; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.075 |
Times cited |
5 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.075; 2014 IF: 3.419 |
Call Number |
UA @ lucian @ c:irua:121086 |
Serial |
2444 |
Permanent link to this record |
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Author |
Malo, S.; Abakumov, A.M.; Daturi, M.; Pelloquin, D.; Van Tendeloo, G.; Guesdon, A.; Hervieu, M. |
Title |
Sr21Bi8Cu2(CO3)(2)O-41, a Bi5+ Oxycarbonate with an Original 10L Structure |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
Volume |
53 |
Issue |
19 |
Pages |
10266-10275 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The layered structure of Sr21Bi8Cu2(CO3)(2)O-41 (Z = 2) was determined by transmission electron microscopy, infrared spectroscopy, and powder X-ray diffraction refinement in space group P6(3)/mcm (No. 194), with a = 10.0966(3)angstrom and c = 26.3762(5)angstrom. This original 10L-type structure is built from two structural blocks, namely, [Sr15Bi6Cu2(CO3)O-29] and [Sr6Bi2(CO3)O-12]. The Bi5+ cations form [Bi2O10] dimers, whereas the Cu2+ and C atoms occupy infinite tunnels running along (c) over right arrow. The nature of the different blocks and layers is discussed with regard to the existing hexagonal layered compounds. Sr21Bi8Cu2(CO3)(2)O-41 is insulating and paramagnetic. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Easton, Pa |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000342856800039 |
Publication Date |
2014-10-06 |
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 |
0020-1669;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.857 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.857; 2014 IF: 4.762 |
Call Number |
UA @ lucian @ c:irua:121115 |
Serial |
3114 |
Permanent link to this record |
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Author |
Ban, V.; Soloninin, A.V.; Skripov, A.V.; Hadermann, J.; Abakumov, A.; Filinchuk, Y. |
Title |
Pressure-Collapsed Amorphous Mg(BH4)(2): An Ultradense Complex Hydride Showing a Reversible Transition to the Porous Framework |
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 |
40 |
Pages |
23402-23408 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Hydrogen-storage properties of complex hydrides depend of their form, such as a polymorphic form or an eutectic mixture. This Paper reports on an easy and reproducible way to synthesize a new stable form of magnesium borohydride by pressure-induced collapse of the porous gamma-Mg(BH4)(2). This amorphous complex hydride was investigated by temperature-programmed synchrotron X-ray diffraction (SXRD), transmission electron microscopy (TEM), thermogravimetric analysis, differential scanning calorimetry analysis, and Raman spectroscopy, and the dynamics of the BH4 reorientation was studied by spinlattice relaxation NMR spectroscopy. No long-range order is observed in the lattice region by Raman spectroscopy, while the internal vibration modes of the BH4 groups are the same as in the crystalline state. A hump at 4.9 angstrom in the SXRD pattern suggests the presence of nearly linear MgBH4 Mg fragments constituting all the known crystalline polymorphs of Mg(BH4)(2), which are essentially frameworks built of tetrahedral Mg nodes and linear BH4 linkers. TEM shows that the pressure-collapsed phase is amorphous down to the nanoscale, but surprisingly, SXRD reveals a transition at similar to 90 degrees C from the dense amorphous state (density of 0.98 g/cm(3)) back to the porous ? phase having only 0.55 g/cm(3) crystal density. The crystallization is slightly exothermic, with the enthalpy of -4.3 kJ/mol. The volumetric hydrogen density of the amorphous form is 145 g/L, one of the highest among hydrides. Remarkably, this form of Mg(BH4)2 has different reactivity compared to the crystalline forms. The parameters of the reorientational motion of BH4 groups in the amorphous Mg(BH4)(2) found from NMR measurements differ significantly from those in the known crystalline forms. The behavior of the nuclear spinlattice relaxation rates can be described in terms of a Gaussian distribution of the activation energies centered on 234 +/- 9 meV with the dispersion of 100 +/- 10 meV. |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343016800067 |
Publication Date |
2014-09-26 |
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 |
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
23 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
Call Number |
UA @ lucian @ c:irua:121113 |
Serial |
2711 |
Permanent link to this record |
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Author |
Anaf, W.; Trashin, S.; Schalm, O.; van Dorp, D.; Janssens, K.; De Wael, K. |
Title |
Electrochemical photodegradation study of semiconductor pigments : influence of environmental parameters |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
86 |
Issue |
19 |
Pages |
9742-9748 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
Abstract |
Chemical transformations in paintings often induce discolorations, disturbing the appearance of the image. For an appropriate conservation of such valuable and irreplaceable heritage objects, it is important to have a good know-how on the degradation processes of the (historical) materials: which pigments have been discolored, what are the responsible processes, and which (environmental) conditions have the highest impact on the pigment degradation and should be mitigated. Pigment degradation is already widely studied, either by analyzing historical samples or by accelerated weathering experiments on dummies. However, in historic samples several processes may have taken place, increasing the complexity of the current state, while aging experiments are time-consuming due to the often extended aging period. An alternative method is proposed for a fast monitoring of degradation processes of semiconductor pigments, using an electrochemical setup mimicking the real environment and allowing the identification of harmful environmental parameters for each pigment. Examples are given for the pigments cadmium yellow (CdS) and vermilion (α-HgS). |
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 ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343017100058 |
Publication Date |
2014-08-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.32 |
Times cited |
18 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 6.32; 2014 IF: 5.636 |
Call Number |
UA @ admin @ c:irua:118834 |
Serial |
5593 |
Permanent link to this record |
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Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343072800042 |
Publication Date |
2014-09-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
|
Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
Permanent link to this record |
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Author |
Chizhov, A.S.; Rumyantseva, M.N.; Vasiliev, R.B.; Filatova, D.G.; Drozdov, K.A.; Krylov, I.V.; Abakumov, A.M.; Gaskov, A.M. |
Title |
Visible light activated room temperature gas sensors based on nanocrystalline ZnO sensitized with CdSe quantum dots |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Sensors and actuators : B : chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
Volume |
205 |
Issue |
|
Pages |
305-312 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
This work reports the study of photoconductivity and visible light activated room temperature gas sensors properties of nanocrystalline ZnO thick films sensitized with colloidal CdSe quantum dots (QDs). Nanocrystalline zinc oxide (ZnO) was synthesized by the precipitation method. Colloidal CdSe quantum dots were obtained by high temperature colloidal synthesis. Sensitization was effectuated by three different procedures including direct adsorption of CdSe QDs stabilized with oleic acid on ZnO surface, anchoring to the ZnO surface through a bifunctional molecule of mercaptopropionic acid (MPA), and coating of CdSe QDs with a monolayer of MPA with subsequent adsorption on ZnO surface. Sensor measurements demonstrated that obtained QD CdSe/ZnO nanocomposites can be used for NO2 detection under visible (green) light illumination at room temperature without any thermal heating. (C) 2014 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Place of Publication |
Lausanne |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343117600041 |
Publication Date |
2014-09-06 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0925-4005; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.401 |
Times cited |
36 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.401; 2014 IF: 4.097 |
Call Number |
UA @ lucian @ c:irua:121107 |
Serial |
3848 |
Permanent link to this record |
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Author |
Battle, P.D.; Avdeev, M.; Hadermann, J. |
Title |
The interplay of microstructure and magnetism in La3Ni2SbO9 |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
Volume |
220 |
Issue |
|
Pages |
163-166 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
La3Ni2SbO9 adopts a perovskite-related structure in which the six-coordinate cation sites are occupied alternately by Ni2+ and a disordered arrangement of Ni2+/Sb5+. A polycrystalline sample has been studied by neutron diffraction in applied magnetic fields of 0 <= H/kOe <= 50 at 5 K. In 0 kOe, weak magnetic Bragg scattering consistent with the adoption of a G-type ferrimagnetic structure is observed; the ordered component of the magnetic moment was found to be 0.89(7) mu(B) per Ni2+ cation. This increased to 1.60(3) mu(B) in a field of 50 kOe. Transmission electron microscopy revealed variations in the Ni:Sb ratio across crystallites of the sample. It is proposed that these composition variations disrupt the magnetic superexchange interactions within the compound, leading to domain formation and a reduced average moment. The application of a magnetic field aligns the magnetisation vectors across the crystal and the average moment measured by neutron diffraction increases accordingly. The role played by variations in the local chemical composition in determining the magnetic properties invites comparison with the behaviour of relaxor ferroelectrics. (C) 2014 Elsevier Inc. All rights reserved. |
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Place of Publication |
London |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343346100024 |
Publication Date |
2014-09-01 |
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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.299 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 2014 IF: 2.133 |
Call Number |
UA @ lucian @ c:irua:121134 |
Serial |
3588 |
Permanent link to this record |
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Author |
Charkin, D.O.; Demchyna, R.; Prots, Y.; Borrmann, H.; Burkhardt, U.; Schwarz, U.; Schnelle, W.; Plokhikh, I.V.; Kazakov, S.M.; Abakumov, A.M.; Batuk, D.; Verchenko, V.Y.; Tsirlin, A.A.; Curfs, C.; Grin, Y.; Shevelkov, A.V.; |
Title |
Two New Arsenides, Eu7Cu44As23 and Sr7Cu44As23, With a New Filled Variety of the BaHg11 Structure |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
Volume |
53 |
Issue |
20 |
Pages |
11173-11184 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Two new ternary arsenides, namely, Eu7Cu44As23 and Sr7Cu44As23, were synthesized from elements at 800 degrees C. Their crystal structure represents a new filled version of the BaHg11 motif with cubic voids alternately occupied by Eu(Sr) and As atoms, resulting in a 2 x 2 x 2 superstructure of the aristotype: space group Fm (3) over barm, a = 16.6707(2) angstrom and 16.7467(2) angstrom, respectively. The Eu derivative exhibits ferromagnetic ordering below 17.5 K. In agreement with band structure calculations both compounds are metals, exhibiting relatively low thermopower, but high electrical and low thermal conductivity. |
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Thesis |
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Place of Publication |
Easton, Pa |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343527700049 |
Publication Date |
2014-09-29 |
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;1520-510X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.857 |
Times cited |
9 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.857; 2014 IF: 4.762 |
Call Number |
UA @ lucian @ c:irua:121141 |
Serial |
3784 |
Permanent link to this record |
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Author |
Damm, H.; Adriaensens, P.; De Dobbelaere, C.; Capon, B.; Elen, K.; Drijkoningen, J.; Conings, B.; Manca, J.V.; D’Haen, J.; Detavernier, C.; Magusin, P.C.M.M.; Hadermann, J.; Hardy, A.; Van Bael, M.K.; |
Title |
Factors Influencing the Conductivity of Aqueous Sol(ution)-Gel-Processed Al-Doped ZnO Films |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
26 |
Issue |
20 |
Pages |
5839-5851 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000343950300004 |
Publication Date |
2014-10-06 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
24 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.466; 2014 IF: 8.354 |
Call Number |
UA @ lucian @ c:irua:121211 |
Serial |
1170 |
Permanent link to this record |
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Author |
Monico, L.; Janssens, K.; Vanmeert, F.; Cotte, M.; Brunetti, B.G.; van der Snickt, G.; Leeuwestein, M.; Plisson, J.S.; Menu, M.; Miliani, C. |
Title |
Degradation process of lead chromate in paintings by Vincent van Gogh studied by means of spectromicroscopic methods : part 5 : effects of nonoriginal surface coatings into the nature and distribution of chromium and sulfur species in chrome yellow paints |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
Volume |
86 |
Issue |
21 |
Pages |
10804-10811 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
The darkening of lead chromate yellow pigments, caused by a reduction of the chromate ions to Cr(III) compounds, is known to affect the appearance of several paintings by Vincent van Gogh. In previous papers of this series, we demonstrated that the darkening is activated by light and depends on the chemical composition and crystalline structure of the pigments. In this work, the results of Part 2 are extended and complemented with a new study aimed at deepening the knowledge of the nature and distribution of Cr and S species at the interface between the chrome yellow paint and the nonoriginal coating layer. For this purpose, three microsamples from two varnished paintings by Van Gogh and a waxed low relief by Gauguin (all originally uncoated) have been examined. Because nonoriginal coatings are often present in artwork by Van Gogh and contemporaries, the understanding of whether or not their application has influenced the morphological and/or physicochemical properties of the chrome yellow paint underneath is relevant in view of the conservation of these masterpieces. In all the samples studied, microscopic X-ray fluorescence (mu-XRF) and X-ray absorption near edge structure (mu-XANES) investigations showed that Cr(III)-based alteration products are present in the form of grains inside the coating (generally enriched of S species) and also homogeneously widespread at the paint surface. The distribution of Cr(III) species may be explained by the mechanical friction caused by the coating application by brush that picked up and redistributed the superficial Cr compounds, likely already present in the reduced state as result of the photodegradation process. The analysis of the XANES profiles allowed us to obtain new insights into the nature of the Cr(III) alteration products, that were identified as sulfate-, oxide-, organo-metal-, and chloride-based compounds. Building upon the knowledge acquired through the examination of original paint samples and from the investigation of aged model paints in the last Part 4 paper, in this study we aim to characterize a possible relation between the chemical composition of the coating and the chrome yellow degradation pathways by studying photochemically aged model samples covered with a dammar varnish contaminated with sulfide and sulfate salts. Cr speciation results did not show any evidence of the active role of the varnish and added S species on the reduction process of chrome yellows. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000344510200043 |
Publication Date |
2014-10-10 |
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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.32 |
Times cited |
25 |
Open Access |
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Notes |
; This research was supported by the Italian projects PRIN (SICH) and PON (ITACHA). The text also presents results from Interuniversity Attraction Poles Programme Belgian Science Policy (S2-ART project S4DA), GOA “XANES meets ELNES” (Research Fund University of Antwerp, Belgium) and FWO (Brussels, Belgium) projects no. G.0704.08 and G.01769.09. ESRF is acknowledged for the grants received (experiments EC-799 and EC-1051). L.M. acknowledges the CNR for the financial support received in the framework of the Short Term Mobility Programme 2013. Thanks are expressed to Ella Hendriks (Van Gogh Museum, Amsterdam) and Muriel Geldof (Cultural Heritage Agency of The Netherlands) for selecting and sharing the information on the cross-section taken from Bank of the Seine. All the staff of the Van Gogh Museum, the Kroller-Muller Museum, and the Musee d'Orsay are acknowledged for the agreeable cooperation. ; |
Approved |
Most recent IF: 6.32; 2014 IF: 5.636 |
Call Number |
UA @ admin @ c:irua:122100 |
Serial |
5570 |
Permanent link to this record |
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Author |
Volkova, N.E.; Lebedev, O.I.; Gavrilova, L.Y.; Turner, S.; Gauquelin, N.; Seikh, M.M.; Caignaert, V.; Cherepanov, V.A.; Raveau, B.; Van Tendeloo, G. |
Title |
Nanoscale ordering in oxygen deficient quintuple perovskite Sm2-\epsilonBa3+\epsilonFe5O15-\delta : implication for magnetism and oxygen stoichiometry |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
26 |
Issue |
21 |
Pages |
6303-6310 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The investigation of the system SmBaFe-O in air has allowed an oxygen deficient perovskite Sm2-epsilon Ba3+epsilon Fe5O15-delta (delta = 0.75, epsilon = 0.125) to be synthesized. In contrast to the XRPD pattern which gives a cubic symmetry (a(p) = 3.934 angstrom), the combined HREM/EELS study shows that this phase is nanoscale ordered with a quintuple tetragonal cell, a(p) X a(p) X 5(ap). The nanodomains exhibit a unique stacking sequence of the A-site cationic layers along the crystallographic c-axis, namely SmBaBa/SmBa/SmBaSm, and are chemically twinned in the three crystallographic directions. The nanoscale ordering of this perovskite explains its peculiar magnetic properties on the basis of antiferromagnetic interactions with spin blockade at the boundary between the nanodomains. The variation of electrical conductivity and oxygen content of this oxide versus temperature suggest potential SOFC applications. They may be related to the particular distribution of oxygen vacancies in the lattice and to the 3d(5)(L) under bar configuration of iron. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000344905600029 |
Publication Date |
2014-10-07 |
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 |
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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 |
Impact Factor |
9.466 |
Times cited |
16 |
Open Access |
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Notes |
The UrFU authors were financially supported by the Ministry of Education and Science of Russian Federation (project N 4.1039.2014/K) and by UrFU under the Framework Program of development of UrFU through the «Young scientists UrFU» competition. The CRISMAT authors gratefully acknowledge the EC, the CNRS and the French Minister of Education and Research for financial support through their Research, Strategic and Scholarship programs. This work was supported by funding from the European Research Council under the Seventh Framework Program (FP7), ERC grant N°246791 – COUNTATOMS. S.T. gratefully acknowledges the fund for scientific research Flanders for a post-doctoral fellowship and for financial support under contract number G004413N. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC starting grant number 278510 – VORTEX; ECASJO_; |
Approved |
Most recent IF: 9.466; 2014 IF: 8.354 |
Call Number |
UA @ lucian @ c:irua:122137 |
Serial |
2269 |
Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
Title |
Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
Volume |
2 |
Issue |
46 |
Pages |
9842-9849 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000344998700007 |
Publication Date |
2014-10-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.256 |
Times cited |
22 |
Open Access |
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Notes |
; Part of this work is supported by the Flemish Science Foundation (FWO-VI) 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). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
Call Number |
UA @ lucian @ c:irua:122157 |
Serial |
1046 |
Permanent link to this record |
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Author |
Dekov, V.M.; Vanlierde, E.; Billström, K.; Gatto Rotondo, G.; van Meel, K.; Darchuk, L.; Van Grieken, R.; et al. |
Title |
Ferrihydrite precipitation in groundwater-fed river systems (Nete and Demer river basins, Belgium) : insights from a combined Fe-Zn-Sr-Nd-Pb-isotope study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Chemical geology |
Abbreviated Journal |
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Volume |
386 |
Issue |
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Pages |
1-15 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Two groundwater-fed river systems (Nete and Demer, Belgium) carry red suspended material that settles on the river bed forming red sediments. The local aquifer that feeds these river systems is a glauconite-rich sand, which provides most of the dissolved Fe to the rivers. The solid component of these systems, i.e., the red suspended material and sediments, has a simple mineralogy (predominantly ferrihydrite), but shows a complex geochemistry pointing out the different processes contributing to the river chemistry: (1) the red sediments have higher transition metal (excluding Cu) and detrital element (e.g., Si, Al, K, Rb, etc.) concentrations than the red suspended matter because of their longer residence time in the river and higher contribution of the background (aquifer) component, respectively; (2) the red suspended material and sediments have inherited their rare earth element (REE) patterns from the aquifer; (3) the origin of Sr present in the red suspended matter and red sediments is predominantly marine (i.e., Quaternary calcareous rocks), but a small amount is geogenic (i.e., from detrital rocks); (4) Pb in both solids originates mostly from anthropogenic and geogenic sources; (5) all of the anthropogenic Pb in the red suspended material and sediments is hosted by the ferrihydrite; (6) Nd budget of the red riverine samples is controlled by the geogenic source and shows little anthropogenic component; (7) the significant Fe- and Zn-isotope fractionations are in line with the previous studies. Their fractionation patterns do not correlate, suggesting that the processes controlling the isotope geochemistry of Fe and Zn are different: oxidation/reduction most likely governs the Fe-isotope fractionation, whereas adsorption/desorption or admixing of anthropogenic sources controls the isotope fractionation of Zn. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000345441000001 |
Publication Date |
2014-08-08 |
Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2541 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:118323 |
Serial |
7962 |
Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
141 |
Issue |
20 |
Pages |
204104 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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Place of Publication |
New York, N.Y. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000345641400005 |
Publication Date |
2014-11-26 |
Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
Permanent link to this record |