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Author |
Launois, P.; Chorro, M.; Verberck, B.; Albouy, P.-A.; Rouzière, S.; Colson, D.; Forget, A.; Noé, L.; Kataura, H.; Monthioux, M.; Cambedouzou, J. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Transformation of C70 peapods into double walled carbon nanotubes |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
48 |
Issue |
1 |
Pages |
89-98 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved. |
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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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Wos |
000272018800012 |
Publication Date |
2009-08-30 |
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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 |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
27 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.337; 2010 IF: 4.896 |
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Call Number |
UA @ lucian @ c:irua:94389 |
Serial |
3696 |
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Permanent link to this record |
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Author |
Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
16 |
Issue |
5-6 |
Pages |
293-300 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000259645200003 |
Publication Date |
2008-09-28 |
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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 |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.35 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.35; 2008 IF: 0.680 |
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Call Number |
UA @ lucian @ c:irua:102640 |
Serial |
1295 |
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Permanent link to this record |
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Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Monte Carlo studies of C60- and C70-peapods |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
20 |
Issue |
4/7 |
Pages |
371-377 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature. |
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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 |
000304297500015 |
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 |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.35 |
Times cited |
1 |
Open Access |
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Notes |
; Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by 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:99003 |
Serial |
2200 |
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Permanent link to this record |
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Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems. |
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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 |
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Wos |
000288689900025 |
Publication Date |
2011-01-20 |
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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 |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
10 |
Open Access |
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Notes |
; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:89660 |
Serial |
2201 |
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Permanent link to this record |
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Author |
Tarakina, N.V.; Verberck, B. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Tubular fullerenes in carbon nanotubes |
Type |
A1 Journal article |
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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) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
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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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 |
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Series Issue |
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Edition |
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ISSN |
1536-383X;1536-4046; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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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 |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
47 |
Issue |
10 |
Pages |
2501-2510 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively. |
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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 |
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Wos |
000268429000025 |
Publication Date |
2009-05-11 |
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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 |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
12 |
Open Access |
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Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
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Call Number |
UA @ lucian @ c:irua:77973 |
Serial |
638 |
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Permanent link to this record |
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Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Analytical study of the energy levels in bilayer graphene quantum dots |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
78 |
Issue |
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Pages |
392-400 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved. |
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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 |
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Wos |
000341463900042 |
Publication Date |
2014-07-16 |
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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 |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
35 |
Open Access |
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Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
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Call Number |
UA @ lucian @ c:irua:119280 |
Serial |
109 |
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Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
157 |
Issue |
157 |
Pages |
371-384 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved. |
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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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Language |
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Wos |
000502548500044 |
Publication Date |
2019-10-22 |
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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 |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.9 |
Times cited |
49 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
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Call Number |
UA @ admin @ c:irua:165024 |
Serial |
6283 |
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Permanent link to this record |
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Author |
Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
3 |
Pages |
1013-1017 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes. |
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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 |
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Wos |
000286683500032 |
Publication Date |
2010-11-14 |
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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 |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:85139 |
Serial |
639 |
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Permanent link to this record |
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Author |
Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
170 |
Issue |
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Pages |
477-486 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
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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 |
000579779800047 |
Publication Date |
2020-08-21 |
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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 |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.9 |
Times cited |
43 |
Open Access |
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|
Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
|
|
Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
|
Permanent link to this record |
|
|
|
|
Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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|
Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
118 |
Issue |
118 |
Pages |
285-290 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. 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 |
Oxford |
Editor |
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Language |
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Wos |
000401120800033 |
Publication Date |
2017-03-16 |
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Series Editor |
|
Series Title |
|
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 |
|
|
Impact Factor |
6.337 |
Times cited |
36 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
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Permanent link to this record |
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Author |
Li, L.; Kong, X.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
141 |
Issue |
141 |
Pages |
712-718 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. 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 |
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Editor |
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Language |
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Wos |
000450312600072 |
Publication Date |
2018-10-01 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
43 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
UA @ admin @ c:irua:155364 |
Serial |
5222 |
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Permanent link to this record |
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Author |
Ribbens, S.; Meynen, V.; Van Tendeloo, G.; Ke, X.; Mertens, M.; Maes, B.U.W.; Cool, P.; Vansant, E.F. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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|
Title |
Development of photocatalytic efficient Ti-based nanotubes and nanoribbons by conventional and microwave assisted synthesis strategies |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
|
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Volume |
114 |
Issue |
1/3 |
Pages |
401-409 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Titanate nanotubes were prepared via a hydrothermal treatment of TiO2 powders (Riedel De Haen) in a basic solution. Morphology and structure of the prepared samples were characterized by high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), XRD, FT-Raman spectroscopy, nitrogen sorption and DSC. The photocatalytic activity was evaluated by photocatalytic oxidation of rhodamine 6G. Trititanate nanotubes (TTNT) with inner pore diameters between 4 and 4.2 nm and surface areas up till 360 m(2)/g could be synthesized. The synthesis route was modified by introduction of a calcination step, by applying a lower hydrothermal temperature and microwave irradiation in order to increase the photocatalytic activity of the porous photoactive nanotubular materials. Calcination and a softer hydrothermal treatment led to the formation of anatase without affecting the surface area and nanotubular shape of the samples. In this way, the photocatalytic activity of the original trititanate nanotubes could be significantly increased. By making use of microwave assisted synthesis, the photocatalytic activity call also be increased due to the presence of anatase. However, by applying microwave synthesis, a different structure was obtained, nanoribbons (NR) instead of nanotubcs, resulting in a decrease in surface area and porosity. |
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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 |
000258432100040 |
Publication Date |
2008-02-01 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
3.615 |
Times cited |
47 |
Open Access |
|
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|
Notes |
Fwo; Crp (Ua) |
Approved |
Most recent IF: 3.615; 2008 IF: 2.555 |
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Call Number |
UA @ lucian @ c:irua:69696 |
Serial |
683 |
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Permanent link to this record |
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Author |
de Clippel, F.; Harkiolakis, A.; Vosch, T.; Ke, X.; Giebeler, L.; Oswald, S.; Houthoofd, K.; Jammaer, J.; Van Tendeloo, G.; Martens, J.A.; Jacobs, P.A.; Baron, G.V.; Sels, B.F.; Denayer, J.F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Graphitic nanocrystals inside the pores of mesoporous silica : synthesis, characterization and an adsorption study |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
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Volume |
144 |
Issue |
1/3 |
Pages |
120-133 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
This work presents a new carbonsilica hybrid material, denoted as CSM, with remarkable sorption properties. It consists of intraporous graphitic nanocrystals grown in the pores of mesoporous silica. CSM is obtained by a subtle incipient wetness impregnation of Al-containing mesoporous silica with furfuryl alcohol (FA)/hemelitol solutions. Both the volume match of the impregnation solution with that of the silica template pore volume, and the presence of Al3+ in the silica, are crucial to polymerize FA selectively inside the mesopores. Carbonization of the intraporous polymer was then performed by pyrolysis under He up to 1273 K. The resulting CSMs were examined by SEM, HRTEM, 27Al MAS NMR, N2 adsorption, XRD, TGA, TPD, XPS, pycnometry and Raman spectroscopy. Mildly oxidized graphitic-like carbon nanoblocks, consisting of a few graphene-like sheets, were thus identified inside the template mesopores. Random stacking of these carbon crystallites generates microporosity resulting in biporous materials at low carbon content and microporous materials at high carbon loadings. Very narrow pore distributions were obtained when pyrolysis was carried out under slow heating rate, viz. 1 K min−1. Adsorption and shape selective properties of the carbon filled mesoporous silica were studied by performing pulse chromatography and breakthrough experiments, and by measuring adsorption isotherms of linear and branched alkanes. Whereas the parent mesoporous silica shows unselective adsorption, their CSM analogues preferentially adsorb linear alkanes. The sorption capacity and selectivity can be adjusted by changing the pore size of the template or by varying the synthesis conditions. A relation between the carbon crystallites size and the shape selective behaviour of the corresponding CSM for instance is demonstrated. Most interestingly, CSM shows separation factors for linear and branched alkanes up to values comparable to those of zeolitic molecular sieves. |
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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 |
000293435400016 |
Publication Date |
2011-04-15 |
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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 |
|
Series Issue |
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Edition |
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ISSN |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.615 |
Times cited |
15 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.615; 2011 IF: 3.285 |
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|
Call Number |
UA @ lucian @ c:irua:92325 |
Serial |
1380 |
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Permanent link to this record |
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Author |
Hens, S.C.; Shenderova, O.; Turner, S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Producing photoluminescent species from Sp2 carbons |
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 |
502-509 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The treatment of sp2 carbon materials, including micrographite, nanographite, HOPG, onion-like-carbon, and single-walled carbon nanotubes, in a 3:1 sulfuric to nitric acid mixture produced photoluminescent reaction solutions. These colloidal, aqueous solutions appeared photoluminescently stable under a UV lamp and ranged in color from red to blue. The photoluminescent wavelength shifted to shorter wavelength with increasing reaction time or increasing reaction temperature. Raman spectroscopy showed evidence of defect structures in graphitic residue, and transmission electron microscopy showed unusual structures present in the supernatant including graphitic balls. |
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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 |
000304297500039 |
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 |
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|
Impact Factor |
1.35 |
Times cited |
4 |
Open Access |
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|
Notes |
Fwo |
Approved |
Most recent IF: 1.35; 2012 IF: 0.764 |
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Call Number |
UA @ lucian @ c:irua:98375 |
Serial |
2719 |
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Permanent link to this record |
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Author |
Verberck, B.; Nikolaev, A.V.; Michel, K.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures
T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA |
Abbreviated Journal |
Fuller Nanotub Car N |
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Volume |
12 |
Issue |
1-2 |
Pages |
243-252 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds. |
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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 |
000220551600040 |
Publication Date |
2004-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
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 |
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Impact Factor |
1.35 |
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: 1.35; 2004 IF: 1.117 |
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Call Number |
UA @ lucian @ c:irua:103259 |
Serial |
3607 |
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Permanent link to this record |
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Author |
Khalilov, U.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Mechanisms of selective nanocarbon synthesis inside carbon nanotubes |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
171 |
Issue |
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Pages |
72-78 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000598371500009 |
Publication Date |
2020-09-02 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
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|
Notes |
Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. |
Approved |
Most recent IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @c:irua:172459 |
Serial |
6414 |
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Permanent link to this record |
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Author |
Nistor, L.; Teodorescu, V.; Ghica, C.; van Landuyt, J.; Dinca, G.; Georgeoni, P. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
The influence of the h-BN morphology and structure on the c-BN growth |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Diamond and related materials
T2 – 11th European Conference on Diamond, Diamond-like Materials, Carbon, Nanotubes, Nitrides and Silicon Carbide (Diamond 2000), SEP 03-08, 2000, OPORTO, PORTUGAL |
Abbreviated Journal |
Diam Relat Mater |
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Volume |
10 |
Issue |
3-7 |
Pages |
1352-1356 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The morphology and structure of hexagonal graphitic BN (h-BN) powders with graphitization indices GI <5, used as precursors for the synthesis of cubic BN (c-BN) crystals, has been investigated by transmission electron microscopy in diffraction contrast and high resolution. We show that besides the GI, which is a general parameter for controlling the structural quality of h-EN ponders, some other microstructural features strongly influence the synthesis of c-BN. In our opinion, the high reactivity of some h-BN powders results from the presence of some nucleation centers for c-BN, observed at the edges of the h-BN particles. They are formed by a rearrangement of the graphitic (0002) planes by bending back, joining in pairs and forming locally nanoarches (half nanotubes). In these particular places, the nature of bonding locally turns towards sp(3), as in the case of c-BN, (C) 2001 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 |
000168730600206 |
Publication Date |
2002-10-14 |
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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 |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.561 |
Times cited |
17 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.561; 2001 IF: 1.902 |
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Call Number |
UA @ lucian @ c:irua:103421 |
Serial |
3586 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Bogaerts, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
47 |
Issue |
4 |
Pages |
1028-1033 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The interaction of thermal and hyperthermal Ni ions with gas-phase C60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C60 is characterized in terms of the NiC60 binding sites, complex formation, and the collision and temperature induced deformation of the C60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes. |
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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 |
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Wos |
000264252900012 |
Publication Date |
2008-12-25 |
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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 |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
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Call Number |
UA @ lucian @ c:irua:76434 |
Serial |
1260 |
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Permanent link to this record |
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Author |
Suarez-Martinez, I.; Bittencourt, C.; Ke, X.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Drube, W.; Van Tendeloo, G.; Ewels, C.P. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Probing the interaction between gold nanoparticles and oxygen functionalized carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
47 |
Issue |
6 |
Pages |
1549-1554 |
|
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The interaction between evaporated gold and pristine or oxygen plasma treated multi-walled carbon nanotubes (MWCNTs) is investigated. Experimental and theoretical results indicate that gold nucleation occurs at defect sites, whether initially present or introduced by oxygen plasma treatment. Uniform gold cluster dispersion is observed on plasma treated carbon nanotubes (CNTs) and associated with the presence of uniformly dispersed oxidized vacancy centres on 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 |
Oxford |
Editor |
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Language |
|
Wos |
000265518700018 |
Publication Date |
2009-02-11 |
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Series Editor |
|
Series Title |
|
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 |
|
|
Impact Factor |
6.337 |
Times cited |
38 |
Open Access |
|
|
|
Notes |
Pai |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
|
|
Call Number |
UA @ lucian @ c:irua:77267 |
Serial |
2717 |
|
Permanent link to this record |
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Author |
Kurttepeli, M.; Locus, R.; Verboekend, D.; de Clippel, F.; Breynaert, E.; Martens, J.; Sels, B.; Bals, S. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Synthesis of aluminum-containing hierarchical mesoporous materials with columnar mesopore ordering by evaporation induced self assembly |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
|
|
Volume |
234 |
Issue |
234 |
Pages |
186-195 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The incorporation of aluminum into the silica columns of hierarchical mesoporous materials (HMMs) was studied. The HMMs were synthesized by a combination of hard and soft templating methods, forming mesoporous SBA-15-type silica columns inside the pores of anodic aluminum oxide membranes via evaporation induced self-assembly (EISA). By adding Al-isopropoxide to the EISA-mixture a full tetrahedral incorporation of Al and thus the creation of acid sites was achieved, which was proved by nuclear magnetic resonance spectroscopy. Electron microscopy showed that the use of Al-isopropoxide as an Al source for the HMMs led to a change in the mesopore ordering of silica material from circular hexagonal (donut-like) to columnar hexagonal and a 37% increase in specific surface (BET surface). These results were confirmed by a combination of nitrogen physisorption and small-angle X-ray scattering experiments and can be attributed to a swelling of the P123 micelles with isopropanol. The columnar mesopore ordering of silica is advantageous towards the pore accessibility and therefore preferential for many possible applications including catalysis and adsorption on the acid tetrahedral Al-sites. (C) 2016 Elsevier Inc. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
000383291400020 |
Publication Date |
2016-07-09 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1387-1811 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.615 |
Times cited |
5 |
Open Access |
OpenAccess |
|
|
Notes |
; The Belgian government (Belgian Science Policy Office, Belspo) is acknowledged for financing the Interuniversity Attraction Poles (IAP-PAI). S. B. acknowledges the financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). D. V. acknowledges the Flanders Research Foundation (FWO). ; ecas_Sara |
Approved |
Most recent IF: 3.615 |
|
|
Call Number |
UA @ lucian @ c:irua:137108 |
Serial |
4404 |
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Permanent link to this record |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title |
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
171 |
Issue |
|
Pages |
806-813 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. |
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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 |
000598371500084 |
Publication Date |
2020-09-25 |
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Series Editor |
|
Series Title |
|
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 |
|
|
Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 |
Approved |
Most recent IF: 6.337 |
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|
Call Number |
PLASMANT @ plasmant @c:irua:172452 |
Serial |
6421 |
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Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
171 |
Issue |
|
Pages |
551-559 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. 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 |
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Editor |
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Language |
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Wos |
000598371500058 |
Publication Date |
2020-09-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
OpenAccess |
|
|
Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
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|
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
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Permanent link to this record |
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Author |
Ribbens, S.; Beyers, E.; Schellens, K.; Mertens, M.; Ke, X.; Bals, S.; Van Tendeloo, G.; Meynen, V.; Cool, P. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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|
Title |
Systematic evaluation of thermal and mechanical stability of different commercial and synthetic photocatalysts in relation to their photocatalytic activity |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
|
|
Volume |
156 |
Issue |
|
Pages |
62-72 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The effect of thermal treatment and mechanical stress on the structural and photocatalytic properties of eight different (synthetic and commercial) photocatalysts has been thoroughly investigated. Different mesoporous Ti-based materials were prepared via surfactant based synthesis routes (e.g. Pluronic 123, CTMABr = Cetyltrimethylammonium bromide) or via template-free synthesis routes (e.g. trititanate nanotubes). Also, the stabilizing effect of the NaOH/NH4OH post-treatment on the templated mesoporous materials and their photocatalytic activity was investigated. Furthermore, the thermal and mechanical properties of commercially available titanium dioxides such as P25 Evonik® and Millenium PC500® were studied. The various photocatalysts were analyzed with N2-sorption, X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA) to obtain information concerning the specific surface area, pore volume, crystal structure, morphology, phase transitions, etc. In general, results show that the NaOH post-treatment leads to an increased control of the crystallization process during calcination resulting in a higher thermal stability, but at the same time diminishes the photocatalytic activity. Mesoporous materials in which pre-synthesized nanoparticles are used as titania source have the best mechanical stability whereas the mechanical stability of the nanotubes is the most limited. At increased temperatures and pressures, the tested commercial titanium dioxides lose their superior photocatalytic activity caused by a decreased accessibility of the active sites. The observed changes in adsorption capacities and photocatalytic activities cannot be assigned to one single phenomenon. In this respect, it shows the need to define a general/standard method to compare different photocatalysts. Furthermore, it is shown that the photocatalytic properties do not necessarily deteriorate under thermal stress, but can be improved due to crystallization, even though the initial material is (partially) destroyed. It is shown that the usefulness of a specific type of photocatalyst strongly depends on the application and the temperature/pressure to which it needs to resist. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000303625200010 |
Publication Date |
2012-02-08 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.615 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
Fwo |
Approved |
Most recent IF: 3.615; 2012 IF: 3.365 |
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|
Call Number |
UA @ lucian @ c:irua:96910 |
Serial |
3466 |
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Permanent link to this record |
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Author |
Kleshch, V.I.; Porshyn, V.; Orekhov, A.S.; Orekhov, A.S.; Lützenkirchen-Hecht, D.; Obraztsov, A.N. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Carbon single-electron point source controlled by Coulomb blockade |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
171 |
Issue |
|
Pages |
154-160 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The Coulomb blockade effect is commonly used in solid state electronics for the control of electron flow
at the single-particle level. Potentially, it allows the creation of single-electron point sources demanded
for prospective electron microscopy instruments and other vacuum electronics devices. Here we realize
this potential via creation of a stable point electron source composed of a carbon nanowire electrically
coupled to a diamond nanotip by a tunnel junction. Using energy spectroscopy analysis, we characterize
the electrons liberated from the nanometer scale carbon heterostructures in time and energy domains.
Our experimental results demonstrate perfect agreement with theory prediction of Coulomb oscillations
of the Fermi level in the nanowire and allow to determine the mechanisms of their suppression.
Persistence of the oscillations at room temperature, high intensity field emission with currents up to
1 mA, and other characteristics of our emitters are very promising for practical realization of coherent
single-electron guns. |
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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 |
000598371500018 |
Publication Date |
2020-09-06 |
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Series Editor |
|
Series Title |
|
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 |
|
|
Impact Factor |
6.337 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
The work was supported by Russian Science Foundation (Project No. 19-72-10067). |
Approved |
Most recent IF: 6.337 |
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|
Call Number |
EMAT @ emat @c:irua:175013 |
Serial |
6670 |
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Permanent link to this record |
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Author |
Filippousi, M.; Turner, S.; Katsikini, M.; Pinakidou, F.; Zamboulis, D.; Pavlidou, E.; Van Tendeloo, G. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Direct observation and structural characterization of natural and metal ion-exchanged HEU-type zeolites |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
|
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Volume |
210 |
Issue |
210 |
Pages |
185-193 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
The atomic structure of natural HEU-type zeolite and two ion-exchanged variants of the zeolite, Ag+ (Ag-HEU) and Zn2+ (Zn-HEU) ion exchanged HEU-type zeolites, are investigated using advanced transmission electron microscopy techniques in combination with X-ray powder diffraction and X-ray absorption fine structure measurements. In both ion-exchanged materials, loading of the natural HEU zeolite is confirmed. Using low-voltage, aberration-corrected transmission electron microscopy at low-dose conditions, the local crystal structure of natural HEU-type zeolite is determined and the interaction of the ion-exchanged natural zeolites with the Ag+ and Zn2+ ions is studied. In the case of Ag-HEU, the presence of Ag+ ions and clusters at extra-framework sites as well as Ag nanoparticles has been confirmed. The Ag nanoparticles are preferentially positioned at the zeolite surface. For Zn-HEU, no large Zn(O) nanopartides are present, instead, the HEU channels are evidenced to be decorated by small Zn(O) clusters. (c) 2015 Elsevier Inc. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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Language |
|
Wos |
000353733300024 |
Publication Date |
2015-02-13 |
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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 |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.615 |
Times cited |
5 |
Open Access |
|
|
|
Notes |
246791 Countatoms; Iap-Pai; Fwo |
Approved |
Most recent IF: 3.615; 2015 IF: 3.453 |
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|
Call Number |
c:irua:126006 |
Serial |
715 |
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Permanent link to this record |
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Author |
Van Tendeloo, G.; Bernaerts, D.; Amelinckx, S. |
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|
Title |
Reduced dimensionality in different forms of carbon |
Type |
P1 Proceeding |
|
Year |
1998 |
Publication |
Fullerenes and carbon based materials |
Abbreviated Journal |
|
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|
Volume |
|
Issue |
|
Pages |
487-493 |
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Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Several TEM techniques are used to characterise the local structure of low dimensional forms of carbon. HREM is particularly useful to describe the defect structure of thin films of diamond or fullerenes and C-60-C-70 nanoclusters. A columnar form of graphite is analysed, mainly by electron diffraction which allowed us to propose a growth mechanism. Diffraction contrast dark field microscopy, in combination with electron diffraction, allows a detailed characterisation of carbon nanotubes; e.g. the chirality distribution of tubes in ropes of single wall tubes is studied by selected area electron diffraction. (C) 1998 Elsevier Science Ltd. 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 |
|
Editor |
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Language |
|
Wos |
000079731900002 |
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
68 |
Series Issue |
|
Edition |
|
|
|
ISSN |
0-444-20512-8 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
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|
Impact Factor |
|
Times cited |
|
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:104348 |
Serial |
2850 |
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Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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|
|
Title |
Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
118 |
Issue |
118 |
Pages |
452-457 |
|
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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Language |
|
Wos |
000401120800053 |
Publication Date |
2017-03-26 |
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Series Editor |
|
Series Title |
|
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 |
|
|
Impact Factor |
6.337 |
Times cited |
2 |
Open Access |
OpenAccess |
|
|
Notes |
U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
PLASMANT @ plasmant @ c:irua:141915 |
Serial |
4531 |
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Permanent link to this record |
|
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|
|
Author |
Marazzi, E.; Ghojavand, A.; Pirard, J.; Petretto, G.; Charlier, J.-C.; Rignanese, G.-M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Modeling symmetric and defect-free carbon schwarzites into various zeolite templates |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
|
|
Volume |
215 |
Issue |
|
Pages |
118385-118389 |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures. |
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001078649800001 |
Publication Date |
2023-09-04 |
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0008-6223 |
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UA library record; WoS full record |
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Impact Factor |
10.9 |
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Most recent IF: 10.9; 2023 IF: 6.337 |
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UA @ admin @ c:irua:200314 |
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9057 |
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Author |
Cabana, L.; Ke, X.; Kepić, D.; Oro-Solé, J.; Tobías-Rossell, E.; Van Tendeloo, G.; Tobias, G. |
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Title |
The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes |
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A1 Journal article |
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Year |
2015 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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93 |
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93 |
Pages |
1059-1067 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract ![sorted by Abstract field, descending order (down)](img/sort_desc.gif) |
Purification and shortening of carbon nanotubes have attracted a great deal of attention to increase the biocompatibility and performance of the material in several applications. Steam treatment has been employed to afford both purification and shortening of multi-walled carbon nanotubes (MWCNTs). Steam removes the amorphous carbon and the graphitic particles that sheath catalytic nanoparticles, facilitating their removal by a subsequent acidic wash. The amount of metal impurities can be reduced in this manner below 0.01 wt.%. The length distribution of MWCNTs after different steam treatment times (from 1 h to 15 h) was assessed by box plot analysis of the electron microscopy data. Samples with a median length of 0.57 μm have been prepared with the reported methodology while preserving the integrity of the tubular wall structure. |
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Oxford |
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000360292100108 |
Publication Date |
2015-06-23 |
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0008-6223; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
17 |
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Notes |
312483 Esteem2; 290023 Raddel; esteem2_ta |
Approved |
Most recent IF: 6.337; 2015 IF: 6.196 |
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Call Number |
c:irua:127691 c:irua:127691 |
Serial |
2921 |
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