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Records |
Links |
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Author |
Willems, I.; Konya, Z.; Colomer, J.F.; Van Tendeloo, G.; Nagaraju, N.; Fonseca, A.; Nagy, J.B. |
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| |
Title |
Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
317 |
Issue |
1-2 |
Pages |
71-76 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000085128300013 |
Publication Date |
2002-07-25 |
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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  |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
130 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.815; 2000 IF: 2.364 |
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| |
Call Number |
UA @ lucian @ c:irua:103956 |
Serial |
499 |
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| Permanent link to this record |
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Author |
Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. |
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| |
Title |
Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
398 |
Issue |
1-3 |
Pages |
276-282 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000224720300050 |
Publication Date |
2004-10-12 |
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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 |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
45 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
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| |
Call Number |
UA @ lucian @ c:irua:103720 |
Serial |
507 |
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| Permanent link to this record |
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Author |
Bittencourt, C.; Felten, A.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Erni, R.; Van Tendeloo, G. |
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| |
Title |
Decorating carbon nanotubes with nickel nanoparticles |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
436 |
Issue |
4/6 |
Pages |
368-372 |
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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 |
Amsterdam |
Editor |
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Language |
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Wos |
000245302000013 |
Publication Date |
2007-01-28 |
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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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
78 |
Open Access |
|
|
| |
Notes |
Ia-Sfs; Pai 5/1 |
Approved |
Most recent IF: 1.815; 2007 IF: 2.207 |
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| |
Call Number |
UA @ lucian @ c:irua:64310 |
Serial |
611 |
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| Permanent link to this record |
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| |
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Author |
Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B. |
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| |
Title |
Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
317 |
Issue |
1-2 |
Pages |
83-89 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000085128300015 |
Publication Date |
2002-07-26 |
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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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
344 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.815; 2000 IF: 2.364 |
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| |
Call Number |
UA @ lucian @ c:irua:103957 |
Serial |
1782 |
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| Permanent link to this record |
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Author |
Georgieva, V.; Todorov, I.T.; Bogaerts, A. |
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| |
Title |
Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
485 |
Issue |
4/6 |
Pages |
315-319 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. |
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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 |
000273782600010 |
Publication Date |
2010-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
16 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
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| |
Call Number |
UA @ lucian @ c:irua:80023 |
Serial |
2170 |
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| Permanent link to this record |
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Author |
Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Tagmatarchis, N.; Guttmann, P. |
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| |
Title |
NEXAFS spectromicroscopy of suspended carbon nanohorns |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
587 |
Issue |
|
Pages |
85-87 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
We demonstrate that near-edge X-ray-absorption fine-structure spectroscopy combined with full-field transmission X-ray microscopy can be used to study the electronic structure of suspended carbon nanohorns. Based on reports of electronic structure calculations additional spectral features observed in the π region of the NEXAFS spectrum recorded on the carbon nanohorns were associated to the presence of the pentagonal rings and the folding of the graphene sheet. |
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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 |
000326104500016 |
Publication Date |
2013-09-18 |
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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 |
|
Series Issue |
|
Edition |
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
4 |
Open Access |
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| |
Notes |
Fp7; Countatoms; |
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
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| |
Call Number |
UA @ lucian @ c:irua:111592 |
Serial |
2339 |
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| Permanent link to this record |
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Author |
Shariat, M.; Shokri, B.; Neyts, E.C. |
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Title |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
590 |
Issue |
|
Pages |
131-135 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000327721000024 |
Publication Date |
2013-10-27 |
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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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
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| |
Call Number |
UA @ lucian @ c:irua:112775 |
Serial |
2439 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
193 |
Issue |
4 |
Pages |
243-250 |
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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 |
Amsterdam |
Editor |
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| |
Language |
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Wos |
A1992HZ32800007 |
Publication Date |
2002-07-25 |
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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 |
|
Series Issue |
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Edition |
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:4194 |
Serial |
2455 |
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| Permanent link to this record |
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Author |
Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.; |
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| |
Title |
Platinum and palladium on carbon nanotubes : experimental and theoretical studies |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
571 |
Issue |
|
Pages |
44-48 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour. |
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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 |
000319109900007 |
Publication Date |
2013-04-06 |
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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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
23 |
Open Access |
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| |
Notes |
Countatoms; Cost |
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
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| |
Call Number |
UA @ lucian @ c:irua:108706 |
Serial |
2650 |
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| Permanent link to this record |
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| |
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Author |
Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G. |
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| |
Title |
Platinumcarbon nanotube interaction |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
462 |
Issue |
4/6 |
Pages |
260-264 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface. |
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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 |
000258830900025 |
Publication Date |
2008-07-30 |
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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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
62 |
Open Access |
|
|
| |
Notes |
Pai |
Approved |
Most recent IF: 1.815; 2008 IF: 2.169 |
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| |
Call Number |
UA @ lucian @ c:irua:76489 |
Serial |
2652 |
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| Permanent link to this record |
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| |
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Author |
Pierard, N.; Fonseca, A.; Konya, Z.; Willems, I.; Van Tendeloo, G.; Nagy, J.B. |
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| |
Title |
Production of short carbon nanotubes with open tips by ball milling |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
335 |
Issue |
|
Pages |
1-8 |
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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 |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000167018700001 |
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 |
|
Series Issue |
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Edition |
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
203 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.815; 2001 IF: 2.364 |
|
| |
Call Number |
UA @ lucian @ c:irua:54774 |
Serial |
2725 |
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| Permanent link to this record |
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| |
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Author |
Michel, K.H. |
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| |
Title |
Sequence of orientational phase transitions in solid C60 |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
193 |
Issue |
|
Pages |
478-480 |
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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 |
Amsterdam |
Editor |
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| |
Language |
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Wos |
A1992HZ32900006 |
Publication Date |
2002-07-25 |
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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 |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
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| |
Call Number |
UA @ lucian @ c:irua:2971 |
Serial |
2985 |
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| Permanent link to this record |
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| |
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Author |
Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M. |
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| |
Title |
Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
556 |
Issue |
|
Pages |
163-167 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000313644100032 |
Publication Date |
2012-11-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
|
| |
Call Number |
UA @ lucian @ c:irua:110085 |
Serial |
3132 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J. |
|
| |
Title |
Structure and infrared spectroscopy of the C11 molecule |
Type |
A1 Journal article |
| |
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
187 |
Issue |
|
Pages |
367-386 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
A1991GX46000005 |
Publication Date |
2002-07-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
|
| |
Notes |
|
Approved |
|
|
| |
Call Number |
UA @ lucian @ c:irua:718 |
Serial |
3281 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
|
| |
Title |
The structure, energetics, and harmonic vibrations of B3N |
Type |
A1 Journal article |
| |
Year |
1993 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
201 |
Issue |
|
Pages |
54-58 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
A1993KF37900010 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
| |
Call Number |
UA @ lucian @ c:irua:6145 |
Serial |
3302 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
|
| |
Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
| |
Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
232 |
Issue |
|
Pages |
289-294 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
A1995QC33700018 |
Publication Date |
2002-07-26 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
|
|
| |
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
|
| |
Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Thiess, S.; Drube, W.; Ghijsen, J.; Ewels, C.P. |
|
| |
Title |
Study of the interaction between copper and carbon nanotubes |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
535 |
Issue |
|
Pages |
80-83 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Copper deposited by thermal evaporation onto pristine and oxygen plasma treated carbon nanotubes (CNTs) diffuse over the CNT surface, coalescing and forming crystalline islands. The nucleation sites of the islands are preferentially defects, and more homogeneous island dispersion was observed at the CNT oxygen functionalized surface. The presence of weakly bound oxygen atoms at the CNT surface induces the formation of CuO bonds at the Cu/CNT interface, as described through density functional calculations. Exposure to air allows further oxidation to facetted crystalline Cu2O. Oxygen plasma pre-treatment represents a promising route for homogenous disperse Cu2O nanoparticle decoration of CNTs. |
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| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000303437900015 |
Publication Date |
2012-03-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
27 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.815; 2012 IF: 2.145 |
|
| |
Call Number |
UA @ lucian @ c:irua:97704 |
Serial |
3336 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Du, G.H.; Van Tendeloo, G. |
|
| |
Title |
Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
393 |
Issue |
1/3 |
Pages |
64-69 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000222887700012 |
Publication Date |
2004-06-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
145 |
Open Access |
|
|
| |
Notes |
Iuap P5/01 |
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
|
| |
Call Number |
UA @ lucian @ c:irua:54777 |
Serial |
3525 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
|
| |
Title |
The study of carbon nanotubules produced by catalytic method |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
223 |
Issue |
4 |
Pages |
329-335 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network. |
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| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
A1994NT08000011 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
|
|
| |
Notes |
|
Approved |
PHYSICS, APPLIED 47/145 Q2 # |
|
| |
Call Number |
UA @ lucian @ c:irua:99869 |
Serial |
3595 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. |
|
| |
Title |
Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
510 |
Issue |
1/3 |
Pages |
14-17 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000291478400002 |
Publication Date |
2011-05-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.815; 2011 IF: 2.337 |
|
| |
Call Number |
UA @ lucian @ c:irua:90453 |
Serial |
3625 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. |
|
| |
Title |
Plasma Catalysis: Synergistic Effects at the Nanoscale |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Chemical reviews |
Abbreviated Journal |
Chem Rev |
|
| |
Volume |
115 |
Issue |
115 |
Pages |
13408-13446 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application. |
|
| |
Address |
Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
English |
Wos |
000367563000006 |
Publication Date |
2015-11-30 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2665 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
47.928 |
Times cited |
204 |
Open Access |
|
|
| |
Notes |
ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. |
Approved |
Most recent IF: 47.928; 2015 IF: 46.568 |
|
| |
Call Number |
c:irua:130001 |
Serial |
3993 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Hoffman, B.M.; Lukoyanov, D.; Yang, Z.-Y.; Dean, D.R.; Seefeldt, L.C. |
|
| |
Title |
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage |
Type |
A1 Journal Article |
| |
Year |
2014 |
Publication |
Chemical Reviews |
Abbreviated Journal |
Chem. Rev. |
|
| |
Volume |
114 |
Issue |
8 |
Pages |
4041-4062 |
|
| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
| |
Abstract |
Ammonia is a crucial nutrient used for plant growth and as a building block in pharmaceutical and chemical industry, produced via nitrogen fixation of the ubiquitous atmospheric N2. Current industrial ammonia production relies heavily on fossil resources, but a lot of work is put into developing non-fossil based pathways. Among these is the use of nonequilibrium plasma. In this work, we investigated water vapor as H source for nitrogen fixation into NH3 by non-equilibrium plasma. The highest selectivity towards NH3 was observed with low amounts of added H2O vapor, but the highest production rate was reached at high H2O vapor. |
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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 |
|
Publication Date |
2014-04-23 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2665 |
ISBN |
|
Additional Links |
|
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
We would like to thank Sylvia Dewilde (Department of Biomedical Sciences) for providing analytical equipment. |
Approved |
no |
|
| |
Call Number |
PLASMANT @ plasmant @ |
Serial |
6337 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Kuckova, S.; Hamidi-Asl, E.; Matulkova, I.; Hynek, R.; De Wael, K.; Sanyova, J.; Janssens, K. |
|
| |
Title |
Technoques and applications of Surface-Enhanced Raman Scattering Spectroscopy (SERSS) focused on cultural heritage |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Chemické listy |
Abbreviated Journal |
Chem Listy |
|
| |
Volume |
112 |
Issue |
5 |
Pages |
312-316 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
The review is devoted to a modern method of vibrational spectroscopy – surface enhanced Raman spectroscopy Its principle and some of its special variants (imunnoSERS and TERS (Tip-Enhanced Raman Spectroscopy)) are described m a simpinified manner Wide application possibilities are demonstrated on selected examples from its application m culturinl heritage. |
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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 |
|
Wos |
|
Publication Date |
|
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-2770; 1213-7103 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
0.387 |
Times cited |
|
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 0.387 |
|
| |
Call Number |
UA @ admin @ c:irua:151616 |
Serial |
5869 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Costa Dantas, C.; Moura de Amorim, W.; Van 't dack, L.; Van Grieken, R. |
|
| |
Title |
Trace elements in the atmospheric aerosols and soils in and around Recife, N.E. Brasil |
Type |
A3 Journal article |
| |
Year |
1980 |
Publication |
Ciencia e cultura |
Abbreviated Journal |
|
|
| |
Volume |
32 |
Issue |
|
Pages |
1525-1532 |
|
| |
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
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 |
|
Editor |
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| |
Language |
|
Wos |
|
Publication Date |
|
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-6725 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:111434 |
Serial |
8690 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
van de Vijver, F.L.; Verbueken, A.H.; Van Grieken, R.E.; de Broe, M.E.; Visser, W.J. |
|
| |
Title |
Laser microprobe mass analysis : a tool for evaluating histochemical staining of trace elements |
Type |
L1 Letter to the editor |
| |
Year |
1985 |
Publication |
Clinical chemistry : international journal of laboratory medicine and molecular diagnostics |
Abbreviated Journal |
|
|
| |
Volume |
31 |
Issue |
2 |
Pages |
351-352 |
|
| |
Keywords |
L1 Letter to the editor; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
|
| |
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 |
|
Wos |
|
Publication Date |
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|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0009-9147; 1530-8561 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:116715 |
Serial |
8154 |
|
| Permanent link to this record |
| |
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| |
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Author |
Verbueken, A.H.; van de Vijver, F.L.; Van Grieken, R.E.; Paulus, G.J.; Visser, W.J.; d'Haese, P.; de Broe, M.E. |
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Title |
Ultrastructural localization of aluminum in patients with dialysis-associated osteomalacia |
Type |
A1 Journal article |
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Year |
1984 |
Publication |
Clinical chemistry : international journal of laboratory medicine and molecular diagnostics |
Abbreviated Journal |
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Volume |
30 |
Issue |
5 |
Pages |
763-768 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Pathophysiology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
Using laser microprobe mass analysis, we studied the ultrastructural localization of aluminum in liver and bone tissue of chronic-hemodialysis patients with proven aluminum-induced osteomalacia. In the liver, aluminum was observed to be almost exclusively associated with iron. Detectable aluminum and large amounts of iron were found in lysosomes of both hepatocytes and Kupffer cells. In bone, aluminum was localized at the osteoid/calcified-bone interface and also was associated with iron in some cases. |
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Wos |
A1984SR66500043 |
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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 |
0009-9147; 1530-8561 |
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:116713 |
Serial |
8703 |
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Author |
Ivanova, N.; Löfgren, A.; Tournev, I.; Rousev, R.; Andreeva, A.; Jordanova, A.; Georgieva, V.; Deconinck, T.; Timmerman, V.; Kremensky, I.; De Jonghe, P.; Mitev, V. |
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Title |
Spastin gene mutations in Bulgarian patients with hereditary spastic paraplegia |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Clinical genetics |
Abbreviated Journal |
Clin Genet |
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Volume |
70 |
Issue |
6 |
Pages |
490-495 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Neurogenetics Group; Peripheral Neuropathies Group |
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Abstract |
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Address |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
000242407200007 |
Publication Date |
2006-10-09 |
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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 |
0009-9163; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.326 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.326; 2006 IF: 3.140 |
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Call Number |
UA @ lucian @ c:irua:61393 |
Serial |
3060 |
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Author |
Semenov, M.Y.; Van Grieken, R. |
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Title |
Base cation fluxes in mountain landscapes of Lake Baikal southern shore |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Communications in soil science and plant analysis |
Abbreviated Journal |
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Volume |
38 |
Issue |
19-20 |
Pages |
2635-2646 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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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Place of Publication |
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Wos |
000251885800005 |
Publication Date |
2007-11-14 |
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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 |
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Series Issue |
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Edition |
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ISSN |
0010-3624 |
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:65351 |
Serial |
7551 |
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Author |
Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. |
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Title |
An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
197 |
Issue |
197 |
Pages |
17-26 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000362919500003 |
Publication Date |
2015-08-08 |
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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 |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.936; 2015 IF: 3.112 |
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Call Number |
UA @ lucian @ c:irua:129412 |
Serial |
4139 |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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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 |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
14 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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| Permanent link to this record |
