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Records |
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Author |
He, Z.B.; Deng, G.; Tian, H.; Xu, Q.; Van Tendeloo, G. |
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Title |
90° Rotation of orbital stripes in bilayer manganite PrCa2Mn2O7 studied by in situ transmission electron microscopy |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
200 |
Issue |
|
Pages |
287-293 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present an in situ transmission electron microscopy study on the half-doped bilayer manganite PrCa2Mn2O7 to reveal the rotation process of the orbital stripes. Between the reported initial and final ordering phases, we identified an intermediate state with two sets of satellite spots to bridge the 90° rotation of the orbital stripes. Furthermore, we determined that the rotation of the orbital stripes does not always occur. Some restricted conditions for the orbital rotation to occur were found and reasons are discussed. |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000317158000043 |
Publication Date |
2013-02-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited  |
5 |
Open Access |
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Notes |
Countatoms |
Approved |
Most recent IF: 2.299; 2013 IF: 2.200 |
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Call Number |
UA @ lucian @ c:irua:106183 |
Serial |
20 |
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| Permanent link to this record |
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Author |
Tso, H.C.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Coupled electron-hole transport: generalized random-phase approximation and density functional theory |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
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Volume |
305 |
Issue |
|
Pages |
400-404 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994ND67400076 |
Publication Date |
2002-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0039-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.925 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 47/145 Q2 # |
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Call Number |
UA @ lucian @ c:irua:9380 |
Serial |
535 |
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Author |
Panin, R.V.; Khasanova, N.R.; Abakumov, A.M.; Schnelle, W.; Hadermann, J.; Antipov, E.V. |
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Title |
Crystal structure and properties of the Na1-xRu2O4 phase |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Russian chemical bulletin |
Abbreviated Journal |
Russ Chem B+ |
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Volume |
55 |
Issue |
10 |
Pages |
1717-1722 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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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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Wos |
000245091400003 |
Publication Date |
2007-03-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1066-5285;1573-9171; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.529 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 0.529; 2006 IF: 0.505 |
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Call Number |
UA @ lucian @ c:irua:63810 |
Serial |
566 |
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Author |
Lemmens, H.; Czank, M.; Van Tendeloo, G.; Amelinckx, S. |
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Title |
Defect structure of the low temperature α-cristobalite phase and the cristobalite <-> tridymite transformation in (Si-Ge)O2 |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Physics and chemistry of minerals |
Abbreviated Journal |
Phys Chem Miner |
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Volume |
27 |
Issue |
6 |
Pages |
386-397 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000087959700004 |
Publication Date |
2002-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0342-1791;1432-2021; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.521 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.521; 2000 IF: 1.513 |
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Call Number |
UA @ lucian @ c:irua:54725 |
Serial |
622 |
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Author |
Retuerto, M.; Yin, Z.; Emge, T.J.; Stephens, P.W.; Li, M.R.; Sarkar, T.; Croft, M.C.; Ignatov, A.; Yuan, Z.; Zhang, S.J.; Jin, C.; Paria Sena, R.; Hadermann, J.; Kotliar, G.; Greenblatt, M.; |
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Title |
Hole doping and structural transformation in CsTl1-xHgxCl3 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
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Volume |
54 |
Issue |
54 |
Pages |
1066-1075 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
CsTlCl3 and CsTlF3 perovskites have been theoretically predicted to be superconductors when properly hole-doped. Both compounds have been previously prepared as pure compounds: CsTlCl3 in a tetragonal (I4/m) and a cubic (Fm3̅m) perovskite polymorph and CsTlF3 as a cubic perovskite (Fm3̅m). In this work, substitution of Tl in CsTlCl3 with Hg is reported, in an attempt to hole-dope the system and induce superconductivity. The whole series CsTl1xHgxCl3 (x = 0.0, 0.1, 0.2, 0.4, 0.6, and 0.8) was prepared. CsTl0.9Hg0.1Cl3 is tetragonal as the more stable phase of CsTlCl3. However, CsTl0.8Hg0.2Cl3 is already cubic with the space group Fm3̅m and with two different positions for Tl+ and Tl3+. For x = 0.4 and 0.5, solid solutions could not be formed. For x ≥ 0.6, the samples are primitive cubic perovskites with one crystallographic position for Tl+, Tl3+, and Hg2+. All of the samples formed are insulating, and there is no signature of superconductivity. X-ray absorption spectroscopy indicates that all of the samples have a mixed-valence state of Tl+ and Tl3+. Raman spectroscopy shows the presence of the active TlClTl stretching mode over the whole series and the intensity of the TlClHg mode increases with increasing Hg content. First-principle calculations confirmed that the phases are insulators in their ground state and that Hg is not a good dopant in the search for superconductivity in this system. |
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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 |
Easton, Pa |
Editor |
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Language |
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Wos |
000348887400048 |
Publication Date |
2014-12-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-1669;1520-510X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.857 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.857; 2015 IF: 4.762 |
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Call Number |
c:irua:124420 |
Serial |
1476 |
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| Permanent link to this record |
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Author |
Shan, L.; Punniyakoti, S.; Van Bael, M.J.; Temst, K.; Van Bael, M.K.; Ke, X.; Bals, S.; Van Tendeloo, G.; D'Olieslaeger, M.; Wagner, P.; Haenen, K.; Boyen, H.G.; |
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Title |
Homopolymers as nanocarriers for the loading of block copolymer micelles with metal salts : a facile way to large-scale ordered arrays of transition-metal nanoparticles |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
2 |
Issue |
4 |
Pages |
701-707 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new and facile approach is presented for generating quasi-regular patterns of transition metal-based nanoparticles on flat substrates exploiting polystyrene-block-poly2vinyl pyridine (PS-b-P2VP) micelles as intermediate templates. Direct loading of such micellar nanoreactors by polar transition metal salts in solution usually results in nanoparticle ensembles exhibiting only short range order accompanied by broad distributions of particle size and inter-particle distance. Here, we demonstrate that the use of P2VP homopolymers of appropriate length as molecular carriers to transport precursor salts into the micellar cores can significantly increase the degree of lateral order within the final nanoparticle arrays combined with a decrease in spreading in particle size. Thus, a significantly extended range of materials is now available which can be exploited to study fundamental properties at the transition from clusters to solids by means of well-organized, well-separated, size-selected metal and metal oxide nanostructures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000329069900015 |
Publication Date |
2013-11-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
FWO projects G.0456.12; 50 G.0346.09N; Methusalem project "NANO |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
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Call Number |
UA @ lucian @ c:irua:113734 |
Serial |
1489 |
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| Permanent link to this record |
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Author |
Helm, M.; Peeters, F.M.; de Rosa, F.; Colas, E.; Harbison, J.P.; Florez, L.T. |
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Title |
Infrared-spectroscopy of subbands, minibands, and donors in GaAs/AlGaAs superlattices |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces
T2 – 9TH INTERNATIONAL CONF ON THE ELECTRONIC PROPERTIES OF TWO-DIMENSIONAL, SYSTEMS ( EP2DS-9 ) / 5TH INTERNATIONAL CONF ON MODULATED SEMICONDUCTOR, STRUCTURES ( MSS-5 ), JUL |
Abbreviated Journal |
Surf Sci |
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Volume |
263 |
Issue |
1-3 |
Pages |
518-526 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A far-infrared absorption study of electrons in lightly-doped GaAs/Al0.3Ga0.7As superlattices is presented. Both weakly and strongly coupled superlattices are investigated, and the difference between intersubband transitions and transitions between extended minibands is demonstrated. At low temperatures, the absorption spectra are dominated by donor transitions. The 1s-2p(z) transition, which is intimately related to the intersubband transition, is observed. All experimental data are compared to an envelope function calculation for the miniband structure and a variational calculation for the donor energies. Excellent agreement between experiment and theory is achieved. |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
A1992HF18600104 |
Publication Date |
2002-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0039-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.925 |
Times cited |
5 |
Open Access |
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Notes |
|
Approved |
no |
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Call Number |
UA @ lucian @ c:irua:103055 |
Serial |
1665 |
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Author |
Liu, Y.; Norén, L.; Withers, R.L.; Hadermann, J.; Van Tendeloo, G.; Garcia-Garcia, J. |
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Title |
The metastable Ni7\pm xS6 and mixed Ni6\pm x(S1-ySey)5 phases |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
170 |
Issue |
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Pages |
351-360 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000181875200019 |
Publication Date |
2003-06-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.299; 2003 IF: 1.413 |
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Call Number |
UA @ lucian @ c:irua:42054 |
Serial |
2015 |
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| Permanent link to this record |
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Author |
Cabana, L.; Gonzalez-Campo, A.; Ke, X.; Van Tendeloo, G.; Nunez, R.; Tobias, G. |
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Title |
Efficient Chemical Modification of Carbon Nanotubes with Metallacarboranes |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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Volume |
21 |
Issue |
21 |
Pages |
16792-16795 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
As-produced single-walled carbon nanotubes (SWCNTs) tend to aggregate in bundles due to pi-pi interactions. Several approaches are nowadays available to debundle, at least partially, the nanotubes through surface modification by both covalent and noncovalent approaches. Herein, we explore different strategies to afford an efficient covalent functionalization of SWCNTs with cobaltabisdicarbollide anions. Aberration-corrected HRTEM analysis reveals the presence of metallacarboranes along the walls of the SWCNTs. This new family of materials presents an outstanding water dispersibility that facilitates its processability for potential applications. |
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Address |
Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Campus Universitari de la UAB. 08193, Bellaterra (Spain). gerard.tobias@icmab.es |
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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 |
000366501600011 |
Publication Date |
2015-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0947-6539; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.317 |
Times cited |
5 |
Open Access |
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Notes |
The research leading to these results received financial support from MINECO (MAT2014-53500-R; CTQ2013-44670-R), Generalitat de Catalunya (2014/SGR/149), and from the European Commission under the FP7 ITN Marie-Curie Network programme RADDEL (grant agreement 290023), the Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure (ESMI) and the European Research Council, ERC Grant No 246791-COUNTATOMS. A.G.C. thanks the CSIC for the JAE-DOC grant. |
Approved |
Most recent IF: 5.317; 2015 IF: 5.731 |
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Call Number |
c:irua:129215 |
Serial |
3964 |
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| Permanent link to this record |
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Author |
Proost, J.; Blaffart, F.; Turner, S.; Idrissi, H. |
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Title |
On the Origin of Damped Electrochemical Oscillations at Silicon Anodes (Revisited) |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
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Volume |
15 |
Issue |
14 |
Pages |
3116-3124 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000342770500029 |
Publication Date |
2014-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1439-4235; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.075 |
Times cited |
5 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.075; 2014 IF: 3.419 |
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Call Number |
UA @ lucian @ c:irua:121086 |
Serial |
2444 |
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| Permanent link to this record |
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Author |
Abakumov, A.M.; Hadermann, J.; Tsirlin, A.A.; Tan, H.; Verbeeck, J.; Zhang, H.; Dikarev, E.V.; Shpanchenko, R.V.; Antipov, E.V. |
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Title |
Original close-packed structure and magnetic properties of the Pb4Mn9O20 manganite |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
182 |
Issue |
8 |
Pages |
2231-2238 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The crystal structure of the Pb4Mn9O20 compound (previously known as Pb0.43MnO2.18) was solved from powder X-ray diffraction, electron diffraction, and high resolution electron microscopy data (S.G. Pnma, a=13.8888(2) Å, b=11.2665(2) Å, c=9.9867(1) Å, RI=0.016, RP=0.047). The structure is based on a 6H (cch)2 close packing of pure oxygen h-type (O16) layers alternating with mixed c-type (Pb4O12) layers. The Mn atoms occupy octahedral interstices formed by the oxygen atoms of the close-packed layers. The MnO6 octahedra share edges within the layers, whereas the octahedra in neighboring layers are linked through corner sharing. The relationship with the closely related Pb3Mn7O15 structure is discussed. Magnetization measurements reveal a peculiar magnetic behavior with a phase transition at 52 K, a small net magnetization below the transition temperature, and a tendency towards spin freezing. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000269066400035 |
Publication Date |
2009-06-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
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| |
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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| |
Notes |
The authors are grateful to Christoph Geibel for the help in magnetization measurements. A.Ts. acknowledges MPI CKS for hospitality and financial support during the stay. E.D. thanks the National Science Foundation (CHE-0718900) for financial support. This work was supported by the Russian Foundation of Basic Research (RFBR Grants 07-03-00664-a, 06-03-90168-a and 07-03-00890-a). The authors acknowledge financial support from the European Union under the Framework 6 program under a contract for an Integrated Infrastructure Initiative. Reference 026019 ESTEEM. |
Approved |
Most recent IF: 2.299; 2009 IF: 2.340 |
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Call Number |
UA @ lucian @ c:irua:78935UA @ admin @ c:irua:78935 |
Serial |
2529 |
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| Permanent link to this record |
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Author |
Gijbels, R.; Bogaerts, A. |
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Title |
Recent trends in solids mass spectrometry: GDMS and other methods |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Fresenius' journal of analytical chemistry |
Abbreviated Journal |
Fresen J Anal Chem |
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| |
Volume |
359 |
Issue |
|
Pages |
326-330 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
A1997YC02800004 |
Publication Date |
2002-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0937-0633;1432-1130; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
5 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:19607 |
Serial |
2841 |
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| Permanent link to this record |
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Author |
Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K. |
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Title |
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
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| |
Volume |
131 |
Issue |
7 |
Pages |
1238 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000307274300003 |
Publication Date |
2012-07-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1432-881X;1432-2234; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.89 |
Times cited |
5 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 1.89; 2012 IF: 2.233 |
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| |
Call Number |
UA @ lucian @ c:irua:101139 |
Serial |
2935 |
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| Permanent link to this record |
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Author |
Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P. |
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Title |
Single chain elasticity and thermoelasticity of polyethylene |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
117 |
Issue |
19 |
Pages |
9028-9036 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000178934700046 |
Publication Date |
2002-10-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.965 |
Times cited |
5 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 2.965; 2002 IF: 2.998 |
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| |
Call Number |
UA @ lucian @ c:irua:103862 |
Serial |
3018 |
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| Permanent link to this record |
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Author |
Alekseeva, A.M.; Abakumov, A.M.; Leither-Jasper, A.; Schnelle, W.; Prots, Y.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y. |
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Title |
Spatial separation of covalent, ionic, and metallic interactions in Mg11Rh18B8 and Mg3Rh5B3 |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
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| |
Volume |
19 |
Issue |
52 |
Pages |
17860-17870 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The crystal structures of Mg11Rh18B8 and Mg3Rh5B3 have been investigated by using single-crystal X-ray diffraction. Mg11Rh18B8: space group P4/mbm; a=17.9949(7), c=2.9271(1)angstrom; Z=2. Mg3Rh5B3: space group Pmma; a=8.450(2), b=2.8644(6), c=11.602(2)angstrom; Z=2. Both crystal structures are characterized by trigonal prismatic coordination of the boron atoms by rhodium atoms. The [BRh6] trigonal prisms form arrangements with different connectivity patterns. Analysis of the chemical bonding by means of the electron-localizability/electron-density approach reveals covalent BRh interactions in these arrangements and the formation of BRh polyanions. The magnesium atoms that are located inside the polyanions interact ionically with their environment, whereas, in the structure parts, which are mainly formed by Mg and Rh atoms, multicenter (metallic) interactions are observed. Diamagnetic behavior and metallic electron transport of the Mg11Rh18B8 and Mg3Rh5B3 phases are in agreement with the bonding picture and the band structure. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000328531000028 |
Publication Date |
2013-12-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0947-6539; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.317 |
Times cited |
5 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 5.317; 2013 IF: 5.696 |
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| |
Call Number |
UA @ lucian @ c:irua:113697 |
Serial |
3064 |
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| Permanent link to this record |
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Author |
Hervieu, M.; Pelloquin, D.; Michel, C.; Van Tendeloo, G.; Raveau, B. |
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Title |
Structural characteristics of the 40K superconductor Bi2Sr5Cu3(CO3)2O10: a HREM study |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
112 |
Issue |
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Pages |
139-147 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
A1994PG30500024 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.133 |
Times cited |
5 |
Open Access |
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| |
Notes |
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Approved |
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| |
Call Number |
UA @ lucian @ c:irua:10034 |
Serial |
3216 |
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| Permanent link to this record |
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Author |
Napolsky, P.S.; Drozhzhin, O.A.; Istomin, S.Y.; Kazakov, S.M.; Antipov, E.V.; Galeeva, A.V.; Gippius, A.A.; Svensson, G.; Abakumov, A.M.; Van Tendeloo, G. |
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| |
Title |
Structure and high-temperature properties of the (Sr,Ca,Y)(Co,Mn)O3-y perovskites – perspective cathode materials for IT-SOFC |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
192 |
Issue |
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Pages |
186-194 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Oxygen deficient perovskites Sr0.75Y0.25Co1-xMnxO3-y, x=0.5 and 0.75, were prepared by using the citrate route at 1373-1573 K for 48 h. The cubic Pm-3m perovskite structure for x=0.5 was confirmed by electron diffraction study and refined using neutron powder diffraction (NPD) data. For x=0.75, the superstructure corresponding to a=root 2 x a(per), b=2 x a(per), c=root 2 x a(per) (a(0)b(-)b(-) tilt system, space group Imma) was revealed by electron diffraction. The solid solution Sr0.75-xCaxY0.25Co0.25Mn0.75O3-y, 0.1 <= x <= 0.6 and compound Ca0.75Y0.25Mn0.85Co0.15O2.92 were prepared in air at 1573 K for 48 h. The crystal structure of Ca0.75Y0.25Mn0.85Co0.15O2.92 was refined using NPD data (S.G. Pnma, a=5.36595(4), b=7.5091(6), c=5.2992(4) angstrom, R-p=0.057, R-wp=0.056, chi(2)=4.26). High-temperature thermal expansion properties of the prepared compounds were studied in air using both dilatometry and high-temperature X-ray powder diffraction data (HTXRPD). They expanding non-linearly at 298-1073 K due to the loss of oxygen at high temperatures. Calculated average thermal expansion coefficients (TECs) for Sr0.75Y0.25Co1-xMnxO3-y, x=0.5, 0.75 and Ca0.75Y0.25Mn0.85Co0.15O2.92(1) are 15.5, 15.1, and 13.8 ppm K-1, respectively. Anisotropy of the thermal expansion along different unit cell axes was observed for Sr0.15Ca0.6Y0.25Co0.25Mn0.75O3-y, and Ca0.75Y0.25Mn0.85Co0.15O2.92. Conductivity of Sr0.75Y0.25Co1-xMnxO3-y, x=0.5 and 0.75 increases with the temperature reaching 110 S/cm for x=0.5 and 44 S/cm for x=0.75 at 1173 K. Samples of Sr0.75-xCaxY0.25Co0.25Mn0.75O3-y, 0.1 <= y <= 0.6 were found to be n-type conductors at room temperature with the similar temperature dependence of the conductivity and demonstrated the increase of the sigma value from similar to 1 to similar to 50 S/cm as the temperature increases from 300 to 1173 K. Their conductivity is described in terms of the small polaron charge transport with the activation energy (E-p) increasing from 340 to 430 meV with an increase of the calcium content from x=0 to x=0.6. (C) 2012 Elsevier Inc. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000307028300030 |
Publication Date |
2012-03-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 2012 IF: 2.040 |
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Call Number |
UA @ lucian @ c:irua:101119 |
Serial |
3279 |
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| Permanent link to this record |
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Author |
Hervieu, M.; Van Tendeloo, G.; Michel, C.; Martin, C.; Maignan, A.; Raveau, B. |
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Title |
Synthesis and characterization of mercury based “1222” cuprates (Hg1-xMx)(Sr,Ba)2Pr2Cu2O9-\delta (M = Pr, Pb, Bi, Tl) |
Type |
A1 Journal article |
| |
Year |
1995 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
115 |
Issue |
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Pages |
525-531 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Five new layered cuprates, with a 1222-type structure, have been synthesized according to the formula (Hg(1-x)M(x))(Sr,Ba)(2) Pr2Cu2O9-delta with M = Pr, Pb, Pi, and Tl. They crystallize in a tetragonal cell with a approximate to a(p) and c approximate to 29.5 Angstrom; their structure consists in a triple intergrowth of oxygen-deficient perovskite, rock-salt-and fluorite-type layers. They are characterized by a mixed [Hg(1-x)M(x)O(1-delta)] layer in the rock-sail-type slice. The ED and HREM studies show that Tl, Bi, and Pb are statistically distributed in the mixed [Hg(1-x)M(x)O(1-delta)] layer, contrary to Pr which involves an ordering phenomenon along a. Different stacking defects are observed and discussed as well as the cleavage mode of the crystals. (C) 1995 Academic Press, Inc. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
A1995QN27700033 |
Publication Date |
2002-10-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
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Impact Factor |
2.133 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 135/271 Q2 # PHYSICS, APPLIED 70/145 Q2 # PHYSICS, CONDENSED MATTER 40/67 Q3 # |
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Call Number |
UA @ lucian @ c:irua:13311 |
Serial |
3412 |
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Author |
El Shinawi, H.; Bertha, A.; Hadermann, J.; Herranz, T.; Santos, B.; Marco, J.F.; Berry, F.J.; Greaves, C. |
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Title |
Synthesis and characterization of La1+xSr2-xCoMnO7-\delta (x=0,0.2; \delta=0,1) |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
183 |
Issue |
6 |
Pages |
1347-1353 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The n=2 Ruddlesden-Popper phases LaSr(2)CoMnO(7) and La(1 2)Sr(1 8)CoMnO(7) have been synthesized by a sol-gel method The O6-type phases LaSr(2)CoMnO(6) and La(1 2)Sr(1 8)CoMnO(6) were produced by reduction of the 07 phases under a hydrogen atmosphere The materials crystallize in the tetragonal I4/mmm space group with no evidence of long-range cation order in the neutron and electron diffraction data Oxygen vacancies in the reduced materials are located primarily at the common apex of the double perovskite layers giving rise to square pyramidal coordination around cobalt and manganese ions. The oxidation states Co(3+)/Mn(4+) and Co(2+)/Mn(3+) predominate in the as-prepared and reduced materials, respectively The materials are spin glasses at low temperature and the dominant magnetic interactions change from ferro- to antiferromagnetic following reduction (C) 2010 Elsevier Inc All rights reserved |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000278750100021 |
Publication Date |
2010-04-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 2010 IF: 2.261 |
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Call Number |
UA @ lucian @ c:irua:99209 |
Serial |
3417 |
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| Permanent link to this record |
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Author |
Abakumov, A.M.; Shpanchenko, R.V.; Antipov, E.V.; Kopnin, E.M.; Capponi, J.J.; Marezio, M.; Lebedev, O.I.; Van Tendeloo, G.; Amelinckx, S. |
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Title |
Synthesis and structural study of Pb2Re2O7-x pyrochlores |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
138 |
Issue |
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Pages |
220-225 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000075369600005 |
Publication Date |
2002-10-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
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Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 1998 IF: 1.432 |
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Call Number |
UA @ lucian @ c:irua:25665 |
Serial |
3439 |
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| Permanent link to this record |
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Author |
Mandal, T.K.; Abakumov, A.M.; Hadermann, J.; Van Tendeloo, G.; Croft, M.; Greenblatt, M. |
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Title |
Synthesis, crystal structure, and magnetic properties of Srl.31Co0.63Mn0.3703: a reivative of the incommensurate composite hexagonal perovskite structure |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
19 |
Issue |
25 |
Pages |
6158-6167 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000251422000019 |
Publication Date |
2007-11-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.466 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.466; 2007 IF: 4.883 |
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Call Number |
UA @ lucian @ c:irua:67597 |
Serial |
3449 |
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| Permanent link to this record |
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Author |
Shpanchenko, R.V.; Chernaya, V.V.; Antipov, E.V.; Hadermann, J.; Kaul, E.E.; Geibel, C. |
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Title |
Synthesis, structure and magnetic properties of the new mixed-valence vanadate Na2SrV3O9 |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
173 |
Issue |
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Pages |
244-250 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000183489700032 |
Publication Date |
2003-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 2003 IF: 1.413 |
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| |
Call Number |
UA @ lucian @ c:irua:42055 |
Serial |
3461 |
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| Permanent link to this record |
| |
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| |
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Author |
Abakumov, A.M.; Hadermann, J.; Kalyuzhnaya, A.S.; Rozova, M.G.; Mikheev, M.G.; Van Tendeloo, G.; Antipov, E.V. |
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| |
Title |
Ca6.3Mn3Ga4.4Al1.3O18: a novel complex oxide with 3D tetrahedral framework |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
|
| |
Volume |
178 |
Issue |
10 |
Pages |
3137-3144 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
|
Wos |
000232418200022 |
Publication Date |
2005-08-26 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
Iap V-1; Rfbr; Intas – Ysf |
Approved |
Most recent IF: 2.299; 2005 IF: 1.725 |
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| |
Call Number |
UA @ lucian @ c:irua:55030 |
Serial |
3520 |
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| Permanent link to this record |
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| |
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Author |
Charkin, D.O.; Akinfiev, V.S.; Alekseeva, A.M.; Batuk, M.; Abakumov, A.M.; Kazakov, S.M. |
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| |
Title |
Synthesis and cation distribution in the new bismuth oxyhalides with the Sillen-Aurivillius intergrowth structures |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
Dalton T |
|
| |
Volume |
44 |
Issue |
44 |
Pages |
20568-20576 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
About 20 new compounds with the Sillen-Aurivillius intergrowth structure, (MeMeBi3Nb2O11X)-Me-1-Bi-2 (Me-1 = Pb, Sr, Ba; Me-2 = Ca, Sr, Ba; X = Cl, Br, I), have been prepared. They are composed of stacking of [ANb(2)O(7)] perovskite blocks, fluorite-type [M2O2] blocks and halogen sheets. The cation distribution between the fluorite and perovskite layers has been studied for Ba2Bi3Nb2O11I, Ca1.25Sr0.75Bi3Nb2O11Cl, BaCaBi3Nb2O11Br and Sr2Bi3Nb2O11Cl. The smaller Me cations tend to reside in the perovskite block while the larger ones are situated in the fluorite-type block. The distribution of the elements was confirmed for BaCaBi3Nb2O11Br using energy dispersive X-ray analysis combined with scanning transmission electron microscopy (STEM-EDX). An electron diffraction study of this compound reveals a local symmetry lowering caused by weakly correlated rotation of NbO6 octahedra. Based on our findings, we suggest a new stability criterion for mixed-layer structures, which is that net charges of any two consecutive layers do not compensate for each other and only the whole layer sequence is electroneutral. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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| |
Language |
|
Wos |
000365411500036 |
Publication Date |
2015-10-30 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.029 |
Times cited |
5 |
Open Access |
|
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| |
Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:130330 |
Serial |
4256 |
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| Permanent link to this record |
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| |
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Author |
Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. |
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| |
Title |
Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
121 |
Issue |
121 |
Pages |
5787-5799 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000396969900037 |
Publication Date |
2017-03-16 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
Fonds Wetenschappelijk Onderzoek, G012413N ; |
Approved |
Most recent IF: 4.536 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:142202 |
Serial |
4537 |
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| Permanent link to this record |
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| |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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| |
Title |
Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Accounts of chemical research |
Abbreviated Journal |
Accounts Chem Res |
|
| |
Volume |
50 |
Issue |
50 |
Pages |
796-804 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nanooxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale.
In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal−Grove, Cabrera−Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1−5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered by already existing models. In the case of thermal or plasma-assisted oxidation of small Si nanowires, on the other hand, the thickness of the ultrathin oxide is a function of the growth temperature and the nanowire diameter. Below Ttrans, which varies with the nanowire diameter, partially oxidized SiNW are formed, whereas complete oxidation to a SiO2 nanowire occurs only above Ttrans. In both nano-oxidation processes at lower temperature (T < Ttrans), final sandwich c-Si|SiOx|a-SiO2 structures are obtained due to a competition between overcoming the energy barrier to penetrate into Si subsurface layers and the compressive stress (∼2−3 GPa) at the Si crystal/oxide interface. The overall atomic-simulation results strongly indicate that the thickness of the intermediate SiOx (x < 2) region is very limited (∼0.5 nm) and constant irrespective of oxidation parameters. Thus, control over the ultrathin SiO2 thickness with good quality is indeed possible by accurately tuning the oxidant energy, oxidation temperature and surface curvature.
In general, we discuss and put in perspective these two oxidation mechanisms for obtaining controllable ultrathin gate-oxide films, offering a new route toward the fabrication of nanodevices via selective nano-oxidation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000399859800016 |
Publication Date |
2017-04-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
|
| |
ISSN |
0001-4842 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
20.268 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
Fonds Wetenschappelijk Onderzoek, 12M1315N ; |
Approved |
Most recent IF: 20.268 |
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| |
Call Number |
PLASMANT @ plasmant @ c:irua:142638 |
Serial |
4561 |
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| Permanent link to this record |
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Author |
Chin, C.-M.; Sena, R.P.; Hunter, E.C.; Hadermann, J.; Battle, P.D. |
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| |
Title |
Interplay of structural chemistry and magnetism in perovskites : a study of CaLn2Ni2WO9: Ln=La, Pr, Nd |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
251 |
Issue |
|
Pages |
224-232 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Polycrystalline samples of CaLn(2)Ni(2)WO(9) (Ln=La, Pr, Nd) have been synthesized and characterised by a combination of X-ray and neutron diffraction, electron microscopy and magnetometry. Each composition adopts a perovskite-like structure with a similar to 5.50, b similar to 5.56, c similar to 7.78 angstrom beta similar to 90.1 degrees in space group P2(1)/n. Of the two crystallographically distinct six-coordinate sites, one is occupied entirely (Ln=Pr) or predominantly (Ln=La, Nd) by Ni2+ and the other by Ni2+ and W6+ in a ratio of approximately 1:2. None of the compounds shows long-range magnetic order at 5 K. The magnetometry data show that the magnetic moments of the Ni2+ cations form a spin glass below 30 K in each case. The Pr3+ moments in CaPr2Ni2WO9 also freeze but the Nd3+ moments in CaNd2Ni2WO9 do not. This behaviour is contrasted with that observed in other (A,A')B2B'O-9 perovskites. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000402581200030 |
Publication Date |
2017-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
|
| |
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and Oxford University for a graduate scholarship. We are grateful to Ivan da Silva who provided experimental assistance at ISIS and to Maria Batuk for help with the STEM-EDX analysis. ; |
Approved |
Most recent IF: 2.299 |
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| |
Call Number |
UA @ lucian @ c:irua:144179 |
Serial |
4664 |
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| Permanent link to this record |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
121 |
Issue |
29 |
Pages |
15687-15695 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. |
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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 |
000406726200022 |
Publication Date |
2017-06-27 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
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 |
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| |
Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 4.536 |
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| |
Call Number |
UA @ lucian @ c:irua:145195 |
Serial |
4715 |
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| Permanent link to this record |
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Author |
Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D. |
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Title |
Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemical biology and drug design |
Abbreviated Journal |
Chem Biol Drug Des |
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Volume |
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Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties. |
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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 |
Copenhagen |
Editor |
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Language |
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Wos |
000422952300027 |
Publication Date |
2017-08-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1747-0277; 1747-0285; 1397-002x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.396 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 2.396 |
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| |
Call Number |
UA @ lucian @ c:irua:147182 |
Serial |
4794 |
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| Permanent link to this record |
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Author |
Yang, Z.; Altantzis, T.; Bals, S.; Tendeloo, G.V.; Pileni, M.-P. |
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Title |
Do Binary Supracrystals Enhance the Crystal Stability? |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
122 |
Issue |
122 |
Pages |
13515-13521 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
We study the oxygen thermal stability of two binary
systems. The larger particles are magnetic amorphous Co (7.2 nm) or
Fe3O4 (7.5 nm) nanocrystals, whereas the smaller ones (3.7 nm) are
Au nanocrystals. The nanocrystal ordering as well as the choice of the
magnetic nanoparticles very much influence the stability of the binary
system. A perfect crystalline structure is obtained with the Fe3O4/Au
binary supracrystals. For the Co/Au binary system, oxidation of Co
results in the chemical transformation from Co to CoO, where the size
of the amorphous Co nanoparticles increases from 7.2 to 9.8 nm in
diameter. During the volume expansion of the Co nanoparticles, Au
nanoparticles within the binary assemblies coalesce and are at the
origin of the instability of the binary nanoparticle supracrystals. On the
other hand, for the Fe3O4/Au binary system, the oxidation of Fe3O4 to
γ-Fe2O3 does not lead to a size change of the nanoparticles, which
maintains the stability of the binary nanoparticle supracrystals. A similar behavior is observed for an AlB2-type Co−Ag binary
system: The crystalline structure is maintained, whereas in disordered assemblies, coalescence of Ag nanocrystals is observed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000437811500035 |
Publication Date |
2018-01-30 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by the European Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 262348 ESMI). S.B. acknowledges funding from ERC Starting Grant COLOURATOMS (335078). T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO, Belgium). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ecas_sara |
Approved |
Most recent IF: 4.536 |
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| |
Call Number |
EMAT @ emat @c:irua:149388UA @ admin @ c:irua:149388 |
Serial |
4812 |
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| Permanent link to this record |
