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Author  |
Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. |
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Title |
Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
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Volume |
127 |
Issue |
11 |
Pages |
5395-5407 |
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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 |
We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. |
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Wos |
000971346700001 |
Publication Date |
2023-03-14 |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:196071 |
Serial |
8525 |
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Author |
Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. |
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Title |
SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
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Volume |
19 |
Issue |
1 |
Pages |
245-270 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods. |
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Wos |
000903286100001 |
Publication Date |
2022-12-19 |
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Edition |
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ISSN |
1549-9618 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.5; 2023 IF: 5.245 |
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Call Number |
UA @ admin @ c:irua:193426 |
Serial |
7274 |
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Author |
Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
An ab initio study of the C3+ cation using multireference methods |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
95 |
Issue |
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Pages |
6530-6534 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
New York, N.Y. |
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Publication Date |
0000-00-00 |
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Edition |
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ISSN |
0021-9606 |
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Additional Links |
UA library record |
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Impact Factor |
2.952 |
Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:720 |
Serial |
39 |
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Author |
Tavkhelidze, I.; Gielis, J.; Pinelas, S. |
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Title |
About some methods of analytic representation and classification of a wide set of geometric figures with “complex” configuration |
Type |
A3 Journal article |
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Year |
2020 |
Publication |
Sn – 1512-0066 |
Abbreviated Journal |
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Volume |
34 |
Issue |
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Pages |
81-84 |
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Keywords |
A3 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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UA library record |
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Times cited |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174475 |
Serial |
7406 |
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Author |
Tavkhelidze, I.; Gielis, J.; Pinelas, S. |
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Title |
About some methods of analytic representation and classification of a wide set of geometric figures with “complex” configuration |
Type |
H1 Book chapter |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
347-359
T2 - Differential and difference equations |
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Keywords |
H1 Book chapter; Sustainable Energy, Air and Water Technology (DuEL) |
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Publication Date |
2020-10-21 |
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ISBN |
978-3-030-56322-6 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174479 |
Serial |
7407 |
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Author |
Tavkhelidze, I.; Gielis, J. |
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Title |
The process of cutting GMLmn bodies with dm-knives |
Type |
A3 Journal article |
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Year |
2018 |
Publication |
Sn – 1512-0066 |
Abbreviated Journal |
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Volume |
32 |
Issue |
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Pages |
67-70 |
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Keywords |
A3 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:159971 |
Serial |
8417 |
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Author |
Tavkhelidze, I.; Gielis, J. |
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Title |
Structure of the dm knives and process of cutting of GML(man) or GRT(man) bodies |
Type |
A3 Journal article |
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Year |
2019 |
Publication |
Sn – 1512-0066 |
Abbreviated Journal |
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Volume |
33 |
Issue |
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Pages |
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Keywords |
A3 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:164897 |
Serial |
8588 |
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Author |
Tavkhelidze, I.; Cassisa, C.; Gielis, J.; Ricci, P.E. |
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Title |
About “bulky” links, generated by generalized Möbius Listing's bodies GML3n |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Matematica e applicazioni : atti della Accademia nazionale dei Lincei |
Abbreviated Journal |
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Volume |
24 |
Issue |
1 |
Pages |
11-38 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In the present paper we consider the “bulky knots'' and ”bulky links'', which appear after cutting a Generalized Möbius Listing's GMLn3 body (whose radial cross section is a plane 3-symmetric figure with three vertices) along different Generalized Möbius Listing's surfaces GMLn2 situated in it. This article is aimed to investigate the number and geometric structure of the independent objects appearing after such a cutting process of GMLn3 bodies. In most cases we are able to count the indices of the resulting mathematical objects according to the known tabulation for Knots and Links of small complexity. |
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Wos |
000316567700002 |
Publication Date |
2013-03-13 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
1120-6357 |
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 |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:107174 |
Serial |
7405 |
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Author |
Tavkhelidze, I.; Caratelli, D.; Gielis, J.; Ricci, P.E.; Rogava, M.; Transirico, M. |
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Title |
On a geometric model of bodies with “complex” configuration and some movements |
Type |
H1 Book chapter |
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Year |
2017 |
Publication |
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Abbreviated Journal |
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Volume |
2 |
Issue |
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Pages |
129-158
T2 - Modeling in mathematics : proceedings |
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Keywords |
H1 Book chapter; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Aim of this chapter is analytical representation of one wide class of geometric figures (lines, surfaces and bodies) and their complicated displacements. The accurate estimation of physical characteristics (such as volume, surface area, length, or other specific parameters) relevant to human organs is of fundamental importance in medicine. One central idea of this article is, in this respect, to provide a general methodology for the evaluation, as a function of time, of the volume and center of gravity featured by moving of one class of bodies used of describe different human organs. |
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Wos |
000442076400010 |
Publication Date |
2017-04-20 |
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Edition |
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ISSN |
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ISBN |
978-94-6239-260-1; 978-94-6239-261-8; 2543-0300; 978-94-6239-260-1 |
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:144552 |
Serial |
8326 |
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Author |
Tavernier, S.M.F.; Nies, E.; Gijbels, R. |
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Title |
Hard-spere model for hydrodynamic chromatography systems |
Type |
A1 Journal article |
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Year |
1981 |
Publication |
Analytical proceedings |
Abbreviated Journal |
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Volume |
18 |
Issue |
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Pages |
31-34 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
London |
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Wos |
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Publication Date |
2004-03-18 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0144-557X; |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:110347 |
Serial |
1409 |
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Author |
Tavernier, S.; op de Beeck, W.; Ghekiere, J.-P.; Van Tendeloo, G. |
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Title |
Positively charged toner for use in electrostatography : US5532097 : 07/02/1996 |
Type |
Patent |
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Year |
1996 |
Publication |
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Keywords |
Patent; Electron microscopy for materials research (EMAT) |
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0000-00-00 |
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Additional Links |
UA library record |
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no |
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Call Number |
UA @ lucian @ c:irua:110388 |
Serial |
2680 |
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Author |
Tavernier, M.B.; Anisimovas, E.; Peeters, F.M.; Szafran, B.; Adamowski, J.; Bednarek, S. |
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Title |
Four-electron quantum dot in a magnetic field |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
68 |
Issue |
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Pages |
205305,1-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Lancaster, Pa |
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Wos |
000187314400043 |
Publication Date |
2003-11-13 |
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Edition |
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ISSN |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
87 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2003 IF: NA |
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Call Number |
UA @ lucian @ c:irua:69377 |
Serial |
1270 |
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Author |
Tavernier, M.B.; Anisimovas, E.; Peeters, F.M. |
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Title |
Correlation between electrons and vortices in quantum dots |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
70 |
Issue |
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Pages |
155321,1-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Lancaster, Pa |
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Wos |
000224855900063 |
Publication Date |
2004-10-23 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2004 IF: 3.075 |
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Call Number |
UA @ lucian @ c:irua:69394 |
Serial |
522 |
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Author |
Tavernier, M.B.; Anisimovas, E.; Peeters, F.M. |
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Title |
Electron-vortex interaction in a quantum dot |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 – 16th International Conference on High Magnetic Fields in Semiconductor, Physics, AUG 02-06, 2004, Florida State Univ, NHMFL, Tallahassee, FL |
Abbreviated Journal |
Int J Mod Phys B |
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Volume |
18 |
Issue |
27-29 |
Pages |
3633-3636 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Small numbers N < 5 of two-dimensional Coulomb-interacting electrons trapped in a parabolic potential placed in a perpendicular magnetic field are investigated. The reduced wave function of this system, which is obtained by fixing the positions of N-1 electrons, exhibits strong correlations between the electrons and the zeros. These zeros axe often called vortices. An exact-diagonalization scheme is used to obtain the wave functions and the results are compared with results obtained from the recently proposed rotating electron molecule (REM) theory. We find that the vortices gather around the fixed electrons and repel each other, which is to a much lesser extend so for the REM results. |
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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 |
Singapore |
Editor |
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| |
Language |
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Wos |
000227140200035 |
Publication Date |
2005-04-12 |
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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 |
0217-9792;1793-6578; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
0.736 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 0.736; 2004 IF: 0.361 |
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| |
Call Number |
UA @ lucian @ c:irua:102749 |
Serial |
992 |
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| Permanent link to this record |
| |
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| |
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Author |
Tavernier, M.B.; Anisimovas, E.; Peeters, F.M. |
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| |
Title |
Ground state and vortex structure of the N=5 and N=6 electron quantum dot |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
74 |
Issue |
12 |
Pages |
125305,1-9 |
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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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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000240872500054 |
Publication Date |
2006-09-13 |
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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 |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
23 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
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| |
Call Number |
UA @ lucian @ c:irua:61000 |
Serial |
1383 |
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| Permanent link to this record |
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| |
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Author |
Tavares, M.R.S.; Hai, G.-Q.; Peeters, F.M.; Studart, N. |
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| |
Title |
Intersubband plasmons in quasi-one-dimensional electron systems on a liquid helium surface |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
68 |
Issue |
|
Pages |
140504,1-4 |
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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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Thesis |
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| |
Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000186422500016 |
Publication Date |
2003-10-16 |
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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 |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:69376 |
Serial |
1713 |
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| Permanent link to this record |
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| |
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Author |
Tarasov, A.; Hu, Z.-Y.; Meledina, M.; Trusov, G.; Goodilin, E.; Van Tendeloo, G.; Dobrovolsky, Y. |
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| |
Title |
One-Step Microheterogeneous Formation of Rutile@Anatase Core–Shell Nanostructured Microspheres Discovered by Precise Phase Mapping |
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 |
4443-4450 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Nanostructured core−shell microspheres with a rough rutile core and a thin anatase shell are synthesized via a one-step heterogeneous templated hydrolysis process of TiCl4 vapor on the aerosol water−air interface. The rutile-in-anatase core−shell structure has been evidenced by different electron microscopy techniques, including electron energy-loss spectroscopy and 3D electron tomography. A new mechanism for the formation of a crystalline rutile core inside the anatase shell is proposed based on a statistical evaluation of a large number of electron microscopy data. We found that the control over the TiCl4 vapor pressure, the ratio between TiCl4 and H2O aerosol, and the reaction conditions plays a crucial role in the formation of the core−shell morphology and increases the yield of nanostructured microspheres. |
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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 |
000395616200038 |
Publication Date |
2017-03-02 |
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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 |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
4 |
Open Access |
OpenAccess |
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| |
Notes |
Z.-Y.H., M. M., and G.V.T. acknowledge support from the the EC Framework 7 program ESTEEM2 (Reference 312483). |
Approved |
Most recent IF: 4.536 |
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| |
Call Number |
EMAT @ emat @ c:irua:141720 |
Serial |
4472 |
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| Permanent link to this record |
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Author |
Tarakina, N.V.; Zubkov, V.G.; Leonidov, I.I.; Tyutunnik, A.P.; Surat, L.L.; Hadermann, J.; Van Tendeloo, G. |
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| |
Title |
Crystal structure of the group of optical materials Ln2MeGe4O12 (Me = Ca, Mn) |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Zeitschrift für Kristallographie |
Abbreviated Journal |
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| |
Volume |
|
Issue |
S:30 |
Pages |
401-406 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The crystal structure of the group of optical materials Ln2MeGe4O12, Ln = Eu, Gd, Dy-Lu, Y; Me = Ca, Mn and of the solid solution (Y1-xErx)2CaGe4O12 (x = 0 – 1), promising materials for photonics, has been studied in detail. The crystal structure of all compounds exhibit two alternating layers: one formed by Ln and Me atoms and another by cyclic [Ge4O12]8- anions. |
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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 |
München |
Editor |
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| |
Language |
|
Wos |
000271325700028 |
Publication Date |
2009-08-27 |
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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 |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0930-486X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
7 |
Open Access |
|
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| |
Notes |
Iap |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:79988 |
Serial |
575 |
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| Permanent link to this record |
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Author |
Tarakina, N.V.; Verberck, B. |
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Title |
Tubular fullerenes in carbon nanotubes |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
20 |
Issue |
4-7 |
Pages |
538-542 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We investigate the optimal orientations and positions of tubular fullerene molecules C-70, C-80 and C-90 encapsulated in single-walled carbon nanotubes (SWCNTs). We find that increasing the tube radius leads to the following succession of energetically stable regimes: 1) lying molecules positioned on the tube's long axis, 2) tilted molecules on the tube's long axis and 3) lying molecules shifted away from the tube's long axis. In the case of C-70 and C-80 molecules, standing on-axis configurations also occur. Our findings are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods. |
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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 |
000304297500045 |
Publication Date |
2012-05-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.35 |
Times cited |
|
Open Access |
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| |
Notes |
; This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B. V. is a Postdoctoral Fellow of the Research Foundation-Flanders (FWO-Vl). ; |
Approved |
Most recent IF: 1.35; 2012 IF: 0.764 |
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| |
Call Number |
UA @ lucian @ c:irua:99004 |
Serial |
3737 |
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| Permanent link to this record |
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Author |
Tarakina, N.V.; Nikulina, E.A.; Hadermann, J.; Kellerman, D.G.; Tyutunnik, A.P.; Berger, I.F.; Zubkov, V.G.; Van Tendeloo, G. |
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Title |
Crystal structure and magnetic properties of complex oxides Mg4-xNixO9, 0\leq x\leq4 |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
180 |
Issue |
11 |
Pages |
3180-3187 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
In the Mg4−xNixNb2O9 (0x4) system two ranges of solid solution have been found. One of the solid solutions has a corundum-related structure type (space group ); the second one adopts the II-Ni4Nb2O9 structure type (space group Pbcn). The unit cell constants and atomic positions have been determined and refined using neutron powder diffraction data. Electron diffraction and high-resolution transmission electron microscopy (HRTEM) from MgNi3Nb2O9 crystals identify the presence of planar defects and the intergrowth of several (structurally related) phases. The magnetic susceptibility of Mg3NiNb2O9, measured in the temperature range T=2300 K, shows no indications of magnetic ordering at low temperatures, while for MgNi3Nb2O9 there is a magnetic ordering at temperatures below 45.5 K. |
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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 |
000260636200025 |
Publication Date |
2007-09-15 |
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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 |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.299 |
Times cited |
3 |
Open Access |
|
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| |
Notes |
Belgium Science Policy |
Approved |
Most recent IF: 2.299; 2007 IF: 2.149 |
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| |
Call Number |
UA @ lucian @ c:irua:72944 |
Serial |
559 |
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| Permanent link to this record |
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Author |
Tarakina, N.V.; Denisova, T.A.; Maksimova, L.G.; Baklanova, Y.V.; Tyutyunnik, A.P.; Berger, I.F.; Zubkov, V.G.; Van Tendeloo, G. |
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| |
Title |
Investigation of stacking disorder in Li2SnO3 |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Zeitschrift für Kristallographie |
Abbreviated Journal |
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| |
Volume |
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Issue |
S:30 |
Pages |
375-380 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A crystal structure investigation of the low temperature Li2SnO3 modification has been carried out. X-ray, neutron powder and electron diffraction data showed that this compound crystallizes in a monoclinic unit cell with parameters: a = 5.3033(2)Å, b = 9.1738(3)Å, c = 10.0195(2)Å, β ~ 100.042(2)º and has stacking disorder along the c-axis. Simulation of diffraction patterns with different stacking faults mainly reveal the presence of rotational stacking faults with a probability of about 40% . |
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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 |
München |
Editor |
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| |
Language |
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Wos |
000271325700024 |
Publication Date |
2009-08-27 |
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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 |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0930-486X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
16 |
Open Access |
|
|
| |
Notes |
Iap |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:79987 |
Serial |
1735 |
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| Permanent link to this record |
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| |
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Author |
Tarakanova, E.N.; Tarakanov, P.A.; Simakov, A.O.; Furuyama, T.; Kobayashi, N.; Konev, D.V.; Goncharova, O.A.; Trashin, S.A.; De Wael, K.; Sulimenkov, I.V.; Filatov, V.V.; Kozlovskiy, V.I.; Tomilova, L.G.; Stuzhin, P.A.; Pushkarev, V.E. |
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Title |
Synthesis and characterization of heteroleptic rare earth double-decker complexes involving tetradiazepinoporphyrazine and phthalocyanine macrocycles |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Dalton Transactions |
Abbreviated Journal |
Dalton T |
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| |
Volume |
50 |
Issue |
18 |
Pages |
6245-6255 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Reaction of (2,3,9,10,16,17,23,24-octabutylphthalocyaninato)lanthanide(iii) acetylacetonates ((Bu)PcLn(acac), 1a-c, Ln = Lu (a), Eu (b), La (c)) with a tetrakis(5,7-bis(4-tert-butylphenyl)-6H-1,4-diazepino)[2,3-b,g,l,q]porphyrazine ligand ((tBuPh)DzPzH(2), 2) produced sandwich compounds ((tBuPh)DzPz)Ln(Pc-Bu) (3a-c), which represent the first heteroleptic double-deckers incorporating both Pc and DzPz decks. A combination of high-resolution mass spectrometry, UV-Vis/NIR, MCD, and H-1 NMR spectroscopy, and square-wave voltammetry provided unambiguous characterization of target complexes 3 indicating that their spectral and electrochemical properties are generally intermediate with respect to their homoleptic relatives. Based on the data of solution-state H-1-H-1 NMR (COSY, NOESY) correlation spectroscopy supported by DFT calculations, a dimerization tendency of compounds 3 proportional to the Ln(iii) ion size was found. The spectroelectrochemical study of 3 and the corresponding homoleptic double-deckers revealed a pronounced tendency to aggregation of the one-electron oxidized forms of DzPz-containing double-decker complexes compared to homoleptic Pc(2)Ln compounds. |
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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 |
000641283000001 |
Publication Date |
2021-04-01 |
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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 |
1477-9226; 1477-9234 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.029 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.029 |
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| |
Call Number |
UA @ admin @ c:irua:178289 |
Serial |
8636 |
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| Permanent link to this record |
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Author |
Tarakanov, P.A.; Tarakanova, E.N.; Dorovatovskii, P.V.; Zubavichus, Y.V.; Khrustalev, V.N.; Trashin, S.A.; De Wael, K.; Neganova, M.E.; Mischenko, D.V.; Sessler, J.L.; Stuzhin, P.A.; Pushkarev, V.E.; Tomilova, L.G. |
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Title |
Optical readout of controlled monomer-dimer self-assembly |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
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| |
Volume |
47 |
Issue |
40 |
Pages |
14169-14173 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
5,7-Substituted 1,4-diazepinoporphyrazine magnesium(II) complexes were synthesized via Mg(II)-alkoxide templated macrocyclization. A single crystal growth synchrotron diffraction analysis permitted what is to our knowledge the first structural characterization of a 1,4-diazepinoporphyrazine. It exists as a dimer in the solid state. In silico calculations supported by solution phase spectral studies involving a series of representative derivatives, provided insights into the factors governing dimerization of 1,4-diazepinoporphyrazines. The present 1,4-diazepinoporphyrazines serve as useful probes for understanding the determinants that guide dimermonomer equilibria and the self-assembly of phthalocyanine derivatives. |
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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 |
000447708900005 |
Publication Date |
2018-04-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
4 |
Open Access |
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| |
Notes |
; We thank Dr Alexander V. Chernyak for recording the NMR spectra. Synthetic and optical spectroscopic studies in this work were supported by the RSF (Grant 17-73-10413). NMR studies were supported by the Council under the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (Grant MD-2991.2017.3). SR-XRD studies were supported by the RUDN University Program “5-100”. We also acknowledge support of electrochemical, in vitro and in vivo studies by the State Assignment (Theme 45.5 Creation of compounds with given physicochemical properties) and the facilities provided by the Center of Collective Use of IPAC RAS (Chernogolovka, Russia). Single-crystal X-ray measurements have been performed at the unique scientific facility Kurchatov Synchrotron Radiation Source supported by the Ministry of Education and Science of the Russian Federation (project code RFMEFI61917X0007). ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:151294 |
Serial |
5755 |
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| Permanent link to this record |
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Author |
Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B. |
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Title |
Tailoring dirac plasmons via anisotropic dielectric environment by design |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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| |
Volume |
16 |
Issue |
5 |
Pages |
054030 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level. |
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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 |
000720372500002 |
Publication Date |
2021-11-15 |
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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 |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.808 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.808 |
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| |
Call Number |
UA @ admin @ c:irua:184063 |
Serial |
7028 |
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| Permanent link to this record |
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Author |
Tao, X.Y.; Zhang, X.B.; Zhang, L.; Cheng, J.P.; Liu, F.; Luo, J.H.; Luo, Z.Q.; Geise, H.J. |
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| |
Title |
Synthesis of multi-branched porous carbon nanofibers and their application in electrochemical double-layer capacitors |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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| |
Volume |
44 |
Issue |
8 |
Pages |
1425-1428 |
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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 |
Oxford |
Editor |
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| |
Language |
|
Wos |
000237765000008 |
Publication Date |
2006-01-11 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.337 |
Times cited |
77 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.337; 2006 IF: 3.884 |
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| |
Call Number |
UA @ lucian @ c:irua:59477 |
Serial |
3458 |
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| Permanent link to this record |
| |
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| |
|
Author |
Tao, X.Y.; Zhang, X.B.; Cheng, J.-P.; Liu, F.; Li, Y.; Van Tendeloo, G. |
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| |
Title |
Controllable synthesis of novel one-dimensional carbon nanomaterials on an alkali-element-modified Cu catalyst |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
|
| |
Volume |
17 |
Issue |
1 |
Pages |
224-226 |
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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 |
Bristol |
Editor |
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| |
Language |
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Wos |
000234959200039 |
Publication Date |
2005-12-02 |
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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 |
|
Edition |
|
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| |
ISSN |
0957-4484;1361-6528; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.44 |
Times cited |
4 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.44; 2006 IF: 3.037 |
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| |
Call Number |
UA @ lucian @ c:irua:56629 |
Serial |
501 |
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| Permanent link to this record |
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Author |
Tanner, L.E.; Shapiro, S.M.; Schryvers, D.; Noda, Y. |
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| |
Title |
Review of phonon behaviour and microstructural development leading to martensitic transformations in NixAl100-x alloys |
Type |
A3 Journal article |
| |
Year |
1992 |
Publication |
Shape memory materials and phenomena: fundamental aspects and applications |
Abbreviated Journal |
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| |
Volume |
246 |
Issue |
|
Pages |
265-276 |
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| |
Keywords |
A3 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 |
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Editor |
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Language |
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Wos |
A1992BW94E00038 |
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 |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
4 |
Open Access |
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| |
Notes |
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Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
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| |
Call Number |
UA @ lucian @ c:irua:4368 |
Serial |
2904 |
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| Permanent link to this record |
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| |
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Author |
Tanner, L.E.; Shapiro, S.M.; Krumhansl, J.A; Schryvers, D.; Noda, Y.; Yamada, Y.; Barsch, G.R.; Gooding, R.; Moss, S.C. |
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| |
Title |
Firsto order phase transformation in the Ni-Al system |
Type |
A3 Journal Article |
| |
Year |
1992 |
Publication |
Metallurgy and Ceramics |
Abbreviated Journal |
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| |
Volume |
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Issue |
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Pages |
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Keywords |
A3 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
First-order displacive phase transformations in alloys and compounds are of high technological importance. We have studied this class of phase transformation in the high-temperature-stable Ni-Al f32(B2) phase as a function of composition, temperature, and stress using transmission electron microscopy and neutron scattering. The results show in detail the direct relationship between the unusually low energies of the transformation-related phonon modes and the development of pre-transformation microstructures (strain-embryos, etc.) via anharmonic coupling processes that ultimately lead to the nucleation and growth of the low-temperature martensitic phases. With these results, it is now possible to develop effective models for nonclassical heterogeneous nucleation of martensite transformations in bulk materials. This tills a critical gap and sets the stage for us to proceed in developing a more global understanding of condensed matter transformations including the coupling of displacive with replacive mechanisms. |
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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 |
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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 |
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ISBN |
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Additional Links |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
EMAT @ emat @ |
Serial |
5053 |
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| Permanent link to this record |
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| |
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Author |
Tang, Z.; Liu, P.; Cao, H.; Bals, S.; Heeres, H.J.; Pescarmona, P.P. |
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Title |
Pr/ZrO2 prepared by atomic trapping : an efficient catalyst for the conversion of glycerol to lactic acid with concomitant transfer hydrogenation of cyclohexene |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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| |
Volume |
9 |
Issue |
9 |
Pages |
9953-9963 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A series of heterogeneous catalysts consisting of highly dispersed Pt nanoparticles supported on nanosized ZrO2 (20 to 60 nm) was synthesized and investigated for the one-pot transfer hydrogenation between glycerol and cyclohexene to produce lactic acid and cyclohexane, without any additional H-2. Different preparation methods were screened, by varying the calcination and reduction procedures with the purpose of optimizing the dispersion of Pt species (i.e., as single-atom sites or extra-fine Pt nanoparticles) on the ZrO2 support. The Pt/ZrO2 catalysts were characterized by means of transmission electron microscopy techniques (HAADF-STEM, TEM), elemental analysis (ICP-OES, EDX mapping), N-2-physisorption, H-2 temperature-programmed-reduction (H-2-TPR), X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD). Based on this combination of techniques it was possible to correlate the temperature of the calcination and reduction treatments with the nature of the Pt species. The best catalyst consisted of subnanometer Pt clusters (<1 nm) and atomically dispersed Pt (as Pt2+ and Pt4+) on the ZrO2 support, which were converted into extra-fine Pt nanoparticles (average size = 1.4 nm) upon reduction. These nanoparticles acted as catalytic species for the transfer hydrogenation of glycerol with cyclohexene, which gave an unsurpassed 95% yield of lactic acid salt at 96% glycerol conversion (aqueous glycerol solution, NaOH as promoter, 160 degrees C, 4.5 h, at 20 bar N-2). This is the highest yield and selectivity of lactic acid (salt) reported in the literature so far. Reusability experiments showed a partial and gradual loss of activity of the Pt/ZrO2 catalyst, which was attributed to the experimentally observed aggregation of Pt nanoparticles. |
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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 |
000494549700025 |
Publication Date |
2019-09-16 |
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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 |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.614 |
Times cited |
46 |
Open Access |
OpenAccess |
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Notes |
Zhenchen Tang acknowledges the financial support from the China Scholarship Council for his Ph.D. grant. All the authors are grateful for the technical support from Erwin Wilbers, Anne Appeldoorn, and Marcel de Vries, the TEM support from Dr. Marc Stuart, and the ICP-OES support from Johannes van der Velde. Pei Liu and Sara Bals acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of grant agreement No. 731019 EUSMI. |
Approved |
Most recent IF: 10.614 |
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| |
Call Number |
UA @ admin @ c:irua:164643 |
Serial |
6326 |
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| Permanent link to this record |
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Author |
Tang, Y.; Sena, R.P.; Aydeev, M.; Battle, P.D.; Cadogan, J.M.; Hadermann, J.; Hunter, E.C. |
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Title |
Magnetic properties of the 6H perovskite Ba3Fe2TeO9 |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
253 |
Issue |
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Pages |
347-354 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A polycrystalline sample of Ba3Fe2TeO9 having the 6H perovskite structure has been prepared in a solid-state reaction and studied by a combination of electron microscopy, Mossbauer spectroscopy, magnetometry, X-ray diffraction and neutron diffraction. Partial ordering of Fe3+ and Te6+ cations occurs over the six-coordinate sites; the corner-sharing octahedra are predominantly occupied by the former and the face-sharing octahedra by a 1:1 mixture of the two. On cooling through the temperature range 18 < T/K < 295 an increasing number of spins join an antiferromagnetic backbone running through the structure while the remainder show complex relaxation effects. At 3 K an antiferromagnetic phase and a spin glass coexist. |
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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 |
000406572600047 |
Publication Date |
2017-06-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
6 |
Open Access |
OpenAccess |
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| |
Notes |
; We thank EPSRC for financial support through grant EP/M018954/1. ; |
Approved |
Most recent IF: 2.299 |
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| |
Call Number |
UA @ lucian @ c:irua:145692 |
Serial |
4743 |
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| Permanent link to this record |
