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Records |
Links |
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Author |
Pierard, N.; Fonseca, A.; Colomer, J.-F.; Bossuot, C.; Benoit, J.-M.; Van Tendeloo, G.; Pirard, J.-P.; Nagy, J.B. |
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Title |
Ball milling effect on the structure of single-wall carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
42 |
Issue |
8/9 |
Pages |
1691-1697 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000221948000035 |
Publication Date |
2004-04-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
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 |
133 |
Open Access |
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|
Notes |
Pai/Iuap P5/01 |
Approved |
Most recent IF: 6.337; 2004 IF: 3.331 |
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Call Number |
UA @ lucian @ c:irua:54866 |
Serial |
213 |
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Permanent link to this record |
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Author |
Li, Y.; Zhang, X.B.; Tao, X.Y.; Xu, J.M.; Chen, F.; Shen, L.H.; Yang, X.F.; Liu, F.; Van Tendeloo, G.; Geise, H.J. |
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Title |
Single phase MgMoO4 as catalyst for the synthesis of bundled multi-wall carbon nanotubes by CVD |
Type |
L1 Letter to the editor |
|
Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
43 |
Issue |
6 |
Pages |
1325-1328 |
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Keywords |
L1 Letter to the editor; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000228676400026 |
Publication Date |
2005-03-11 |
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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 |
|
Edition |
|
|
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
23 |
Open Access |
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|
Notes |
Iap V-1 |
Approved |
Most recent IF: 6.337; 2005 IF: 3.419 |
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Call Number |
UA @ lucian @ c:irua:59055 |
Serial |
3026 |
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Permanent link to this record |
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Author |
Titantah, J.T.; Lamoen, D. |
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Title |
sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
43 |
Issue |
6 |
Pages |
1311-1316 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000228676400022 |
Publication Date |
2005-02-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
70 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 6.337; 2005 IF: 3.419 |
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Call Number |
UA @ lucian @ c:irua:51762 |
Serial |
3558 |
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Permanent link to this record |
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Author |
Tao, X.Y.; Zhang, X.B.; Zhang, L.; Cheng, J.P.; Liu, F.; Luo, J.H.; Luo, Z.Q.; Geise, H.J. |
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Title |
Synthesis of multi-branched porous carbon nanofibers and their application in electrochemical double-layer capacitors |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
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Volume |
44 |
Issue |
8 |
Pages |
1425-1428 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000237765000008 |
Publication Date |
2006-01-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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|
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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 |
77 |
Open Access |
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|
Notes |
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Approved |
Most recent IF: 6.337; 2006 IF: 3.884 |
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Call Number |
UA @ lucian @ c:irua:59477 |
Serial |
3458 |
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Permanent link to this record |
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Author |
Felten, A.; Bittencourt, C.; Colomer, J.-F.; Van Tendeloo, G.; Pireaux, J.-J. |
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Title |
Nucleation of metal clusters on plasma treated multi wall carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
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Volume |
45 |
Issue |
1 |
Pages |
110-116 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000243583300017 |
Publication Date |
2006-09-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
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ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
40 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 6.337; 2007 IF: 4.260 |
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Call Number |
UA @ lucian @ c:irua:63033 |
Serial |
2389 |
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Permanent link to this record |
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Author |
Felten, A.; Ghijsen, J.; Pireaux, J.-J.; Whelan, C.M.; Liang, D.; Van Tendeloo, G.; Bittencourt, C. |
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Title |
Photoemission study of CF4 rf-plasma treated multi-wall carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
46 |
Issue |
10 |
Pages |
1271-1275 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 rf-plasma. X-ray photoelectron spectroscopy analysis shows that the treatment effectively grafts fluorine atoms onto the MWCNTs. The fluorine atomic concentration and the nature of the CF bond (semi-ionic or covalent) can be tuned by varying the exposure time. Ultraviolet photoelectron spectroscopy analysis confirms that the valence electronic states are altered by the grafting of fluorine atoms. Characterization with high-resolution transmission electron microscopy reveals that while the plasma treatment does not induce significant etching impact on the CNT-surface, it does increase the number of active sites for gold cluster formation. |
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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 |
000258987500001 |
Publication Date |
2008-05-16 |
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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 |
|
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 |
21 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2008 IF: 4.373 |
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Call Number |
UA @ lucian @ c:irua:76481 |
Serial |
2612 |
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Permanent link to this record |
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Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
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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 |
|
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
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 |
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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
12 |
Open Access |
|
|
|
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 |
Afanasov, I.M.; Shornikova, O.N.; Avdeev, V.V.; Lebedev, O.I.; Van Tendeloo, G.; Matveev, A.T. |
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Title |
Expanded graphite as a support for Ni/carbon composites |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
47 |
Issue |
2 |
Pages |
513-518 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Expanded graphite decorated with nickel oxide particles (EGNiO) has been synthesized through electrochemical oxidation of natural graphite in an aqueous nickel nitrate solution followed by a heat treatment. EGNiO was used to prepare nickel/carbon composites using two techniques: (a) hydrogen reduction of nickel oxide particles loaded on the expanded graphite surface and (b) pyrolysis of coal tar pitch-impregnated EGNiO blocks. The EGNiO as well as the nickel/carbon composites have been characterized by X-ray diffraction, scanning and transmission electron microscopy, energy dispersive X-ray spectroscopy and selected area electron diffraction. |
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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 |
000262558300018 |
Publication Date |
2008-11-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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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 |
45 |
Open Access |
|
|
|
Notes |
Iap-Vi |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
|
|
Call Number |
UA @ lucian @ c:irua:76033 |
Serial |
1132 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Bogaerts, A. |
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Title |
Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
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 |
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 |
|
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 |
15 |
Open Access |
|
|
|
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 |
Afanasov, I.M.; Morozov, V.A.; Kepman, A.V.; Ionov, S.G.; Seleznev, A.N.; Van Tendeloo, G.; Audeev, V.V. |
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Title |
Preparation, electrical and thermal properties of new exfoliated graphite-based composites |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
47 |
Issue |
1 |
Pages |
263-270 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Exfoliated graphite samples (EG) with different bulk densities were prepared by the exfoliation of expandable graphite under a thermal shock regime. As a conductive filler, EG has been incorporated successfully into the coal tar pitch matrix by mechanical mixing. The conducting behavior of the composite was interpreted based on the percolation theory. The percolation threshold of the EG/pitch conducting composites at room temperature was as low as 1.5 wt% and did not depend on the bulk density of the EG used. By means of thermogravimetry the improvement of thermal stability of the composites in comparison with pure pitches was detected. The phenomenon was ascribed to heat shielding effect of the EG particles evidenced by matrix-assisted laser desorption/ionization mass spectrometry. |
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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 |
000262143500032 |
Publication Date |
2008-10-14 |
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Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
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 |
42 |
Open Access |
|
|
|
Notes |
Iap-Vi |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
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|
Call Number |
UA @ lucian @ c:irua:75767 |
Serial |
2701 |
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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. |
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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) |
|
|
Abstract |
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 |
|
|
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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 |
38 |
Open Access |
|
|
|
Notes |
Pai |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
|
|
Call Number |
UA @ lucian @ c:irua:77267 |
Serial |
2717 |
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Permanent link to this record |
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Author |
Afanasov, I.M.; Shornikova, O.N.; Kirilenko, D.A.; Vlasov, I.I.; Zhang, L.; Verbeeck, J.; Avdeev, V.V.; Van Tendeloo, G. |
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Title |
Graphite structural transformations during intercalation by HNO3 and exfoliation |
Type |
L1 Letter to the editor |
|
Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
48 |
Issue |
6 |
Pages |
1862-1865 |
|
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Keywords |
L1 Letter to the editor; Electron microscopy for materials research (EMAT) |
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Abstract |
Expandable graphite of two types was synthesized by (1) hydrolysis of graphite nitrate of II stage and (2) anodic polarization of graphite in 60% HNO3. Exfoliated graphite samples were produced by thermal shock of expandable graphite samples in air at 900 °C. A comparative study of microstructural distinctions of both expandable and exfoliated graphite samples was carried out using X-ray diffraction, Raman spectroscopy, electron energy loss spectroscopy and high resolution transmission electron microscopy. |
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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 |
000276132800021 |
Publication Date |
2010-02-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
43 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2010 IF: 4.896 |
|
|
Call Number |
UA @ lucian @ c:irua:82315UA @ admin @ c:irua:82315 |
Serial |
1379 |
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Permanent link to this record |
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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. |
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Title |
Transformation of C70 peapods into double walled carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
48 |
Issue |
1 |
Pages |
89-98 |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
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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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 |
000272018800012 |
Publication Date |
2009-08-30 |
|
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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 |
27 |
Open Access |
|
|
|
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 |
Tikhomirov, A.S.; Sorokina, N.E.; Shornikova, O.N.; Morozov, V.A.; Van Tendeloo, G.; Avdeev, V.V. |
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Title |
The chemical vapor infiltration of exfoliated graphite to produce carbon/carbon composites |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
49 |
Issue |
1 |
Pages |
147-153 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Chemical vapor infiltration was used for the production of carbon/carbon composites based on exfoliated graphite and pyrolytic carbon Two different exfoliated graphites compacted to densities of 0 05-0 4 g/cm(3) were used as a preform The influence of the synthesis conditions (temperature, pressure, time etc) on the degree of infiltration, the pyrolytic carbon morphology and the C/C composite characteristics was examined using Raman spectroscopy, scanning electron microscopy and low-temperature nitrogen adsorption (C) 2010 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 |
000284977500021 |
Publication Date |
2010-09-08 |
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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 |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
Iap |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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|
Call Number |
UA @ lucian @ c:irua:99185 |
Serial |
354 |
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Permanent link to this record |
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Author |
Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A. |
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Title |
A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
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 |
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 |
|
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 |
13 |
Open Access |
|
|
|
Notes |
|
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 |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
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Title |
A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
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 |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
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 |
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 |
Dzhurakhalov, A.A.; Peeters, F.M. |
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Title |
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
49 |
Issue |
10 |
Pages |
3258-3266 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES) |
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Abstract |
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage. |
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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 |
000291959300014 |
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 |
|
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 |
46 |
Open Access |
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|
Notes |
; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:90877 |
Serial |
3275 |
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Permanent link to this record |
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Author |
He, Z.; Lee, C.S.; Maurice, J.-L.; Pribat, D.; Haghi-Ashtiani, P.; Cojocaru, C.S. |
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Title |
Vertically oriented nickel nanorod/carbon nanofiber core/shell structures synthesized by plasma-enhanced chemical vapor deposition |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
49 |
Issue |
14 |
Pages |
4710-4718 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Plasma-enhanced chemical vapor deposition, without a nickel-containing gaseous precursor, was used to synthesize continuous nickel (Ni) nanorods inside the hollow cavity of carbon nanofibers (CNFs), thus forming vertically aligned Ni/CNF core/shell structures. Scanning and transmission electron microscopic images indicate that the elongated Ni nanorods originate from the catalyst particles at the tips of the CNFs and that their formation is due to the effect of extrusion induced by the compressive force of the graphene layers during growth. Different from previous work, each vertically-aligned core/shell structure reported is totally isolated from its neighbors. Continuous Ni nanorods are found to separate into smaller ones with increasing growth time, which was ascribed to (i) the limited amount of Ni available in the tip of the CNF, (ii) the polycrystalline nature of the Ni nanorods and (iii) the combined effects of the compressive stresses on the side of the Ni nanorods and of the tensile stress along their axis. |
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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 |
000295308300010 |
Publication Date |
2011-06-30 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
16 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:92782 |
Serial |
3841 |
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Permanent link to this record |
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Author |
Corthals, S.; van Noyen, J.; Geboers, J.; Vosch, T.; Liang, D.; Ke, X.; Hofkens, J.; Van Tendeloo, G.; Jacobs, P.; Sels, B. |
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Title |
The beneficial effect of CO2 in the low temperature synthesis of high quality carbon nanofibers and thin multiwalled carbon nanotubes from CH_{4} over Ni catalysts |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
50 |
Issue |
2 |
Pages |
372-384 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A low temperature chemical vapor deposition method is described for converting CH4 into high-quality carbon nanofibers (CNFs) using a Ni catalyst supported on either spinel or perovskite oxides in the presence of CO2. The addition of CO2 has a significant influence on CNF purity and stability, while the CNF diameter distribution is significantly narrowed. Ultimately, the addition of CO2 changes the CNF structure from fishbone fibers to thin multiwalled carbon nanotubes. A new in situ cooling principle taking into account dry reforming chemistry and thermodynamics is introduced to account for the structural effects of CO2. |
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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 |
000297397700004 |
Publication Date |
2011-09-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
26 |
Open Access |
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|
Notes |
Iwt; Iap |
Approved |
Most recent IF: 6.337; 2012 IF: 5.868 |
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Call Number |
UA @ lucian @ c:irua:93626 |
Serial |
228 |
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Permanent link to this record |
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Author |
He, Z.; Ke, X.; Bals, S.; Van Tendeloo, G. |
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Title |
Direct evidence for the existence of multi-walled carbon nanotubes with hexagonal cross-sections |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
50 |
Issue |
7 |
Pages |
2524-2529 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Carbon nanotubes (CNTs) with a polygonal cross-section have been paid increasing attention since their three-dimensional structure is related to specific physical properties, which are found to be different in comparison to CNTs with a circular cross-section. Here, we report the existence of novel multi-walled CNTs yielding walls with a rounded-hexagonal configuration. This structure was directly confirmed for the first time by both cross-sectional transmission electron microscopy and electron tomography. The morphology of the Fe catalytic particle also exhibits hexagonal characteristics, and is proposed as the origin of the formation of the rounded-hexagonal walls of the CNT. This observation is of great importance with respect to the design of polygonal (such as pentagonal or hexagonal) cross-sectional CNTs. By controlling the morphology of the catalytic nanoparticles it will be possible to grow CNTs with desired electronic and mechanical properties. |
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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 |
000303038400015 |
Publication Date |
2012-02-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
8 |
Open Access |
|
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|
Notes |
Fwo |
Approved |
Most recent IF: 6.337; 2012 IF: 5.868 |
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Call Number |
UA @ lucian @ c:irua:96956 |
Serial |
711 |
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Permanent link to this record |
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Author |
Shariat, M.; Hosseini, S.I.; Shokri, B.; Neyts, E.C. |
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Title |
Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
65 |
Issue |
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Pages |
269-276 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Low-temperature growth of carbon nanotubes (CNTs) has been claimed to provide a route towards chiral-selective growth, enabling a host of applications. In this contribution, we employ reactive molecular dynamics simulations to demonstrate how plasma-based deposition allows such low-temperature growth. We first show how ion bombardment during the growth affects the carbon dissolution and precipitation process. We then continue to demonstrate how a narrow ion energy window allows CNT growth at 500 K. Finally, we also show how CNTs in contrast cannot be grown in thermal CVD at this low temperature, but only at high temperature, in agreement with experimental data. (C) 2013 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 |
000326773200031 |
Publication Date |
2013-08-23 |
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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 |
21 |
Open Access |
|
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Notes |
|
Approved |
Most recent IF: 6.337; 2013 IF: 6.160 |
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Call Number |
UA @ lucian @ c:irua:112697 |
Serial |
2635 |
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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. |
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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 |
|
Pages |
392-400 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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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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 |
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 |
|
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 |
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 |
Neyts, E.C.; Bogaerts, A. |
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Title |
Ion irradiation for improved graphene network formation in carbon nanotube growth |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
77 |
Issue |
|
Pages |
790-795 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes. |
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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 |
000340689400083 |
Publication Date |
2014-06-11 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
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Call Number |
UA @ lucian @ c:irua:118062 |
Serial |
1745 |
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Permanent link to this record |
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Author |
Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.; |
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Title |
Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
80 |
Issue |
|
Pages |
75-81 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 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 |
000344132400009 |
Publication Date |
2014-08-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
14 |
Open Access |
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|
Notes |
; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
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|
Call Number |
UA @ lucian @ c:irua:121194 |
Serial |
2221 |
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Permanent link to this record |
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Author |
Lu, Y.-G.; Turner, S.; Ekimov, E.A.; Verbeeck, J.; Van Tendeloo, G. |
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Title |
Boron-rich inclusions and boron distribution in HPHT polycrystalline superconducting diamond |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
86 |
Issue |
86 |
Pages |
156-162 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Polycrystalline boron-doped superconducting diamond, synthesized at high pressure and high temperature (HPHT) via a reaction of a single piece of crystalline boron with monolithic graphite, has been investigated by analytical transmission electron microscopy. The local boron distribution and boron environment have been studied by a combination of (scanning) transmission electron microscopy ((S)TEM) and spatially resolved electron energy-loss spectroscopy (EELS). High resolution TEM imaging and EELS elemental mapping have established, for the first time, the presence of largely crystalline diamond-diamond grain boundaries within the material and have evidenced the presence of substitutional boron dopants within individual diamond grains. Confirmation of the presence of substitutional B dopants has been obtained through comparison of acquired boron K-edge EELS fine structures with known references. This confirmation is important to understand the origin of superconductivity in polycrystalline B-doped diamond. In addition to the substitutional boron doping, boron-rich inclusions and triple-points, both amorphous and crystalline, with chemical compositions close to boron carbide B4C, are evidenced. (C) 2015 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 |
000352922700019 |
Publication Date |
2015-01-22 |
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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 |
6.337 |
Times cited |
20 |
Open Access |
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Notes |
FWO; 246791 COUNTATOMS; 278510 VORTEX; Hercules ECASJO_; |
Approved |
Most recent IF: 6.337; 2015 IF: 6.196 |
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Call Number |
c:irua:125994UA @ admin @ c:irua:125994 |
Serial |
250 |
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Permanent link to this record |
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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 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
93 |
Issue |
93 |
Pages |
1059-1067 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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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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 |
000360292100108 |
Publication Date |
2015-06-23 |
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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 |
17 |
Open Access |
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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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Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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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 |
000541251200030 |
Publication Date |
2020-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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Permanent link to this record |
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Author |
Vishwakarma, M.; Batra, Y.; Hadermann, J.; Singh, A.; Ghosh, A.; Mehta, B.R. |
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Title |
Exploring the role of graphene oxide as a co-catalyst in the CZTS photocathodes for improved photoelectrochemical properties |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
6 |
Pages |
7538-7549 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The hydrogen evolution properties of CZTS heterostructure photocathodes are reported with graphene oxide (GO) as a co-catalyst layer coated by a drop-cast method and an Al2O3 protection layer fabricated using atomic layer deposition. In the CZTS absorber, a minor deviation from stoichiometry across the cross section of the thin film results in nanoscale growth of spurious phases, but the kesterite phase remains the dominant phase. We have investigated the band alignment parameters such as the band gap, work function, and Fermi level position that are crucial for making kesterite-based heterostructure devices. The photocurrent density in the photocathode CZTS/CdS/ZnO is found to be improved to -4.71 mAmiddotcm(-2) at -0.40 V-RHE, which is 3 times that of the pure CZTS. This enhanced photoresponse can be attributed to faster carrier separation at p-n junction regions driven by upward band bending at CZTS grain boundaries and the ZnO layer. GO as a co-catalyst over the heterostructure photocathode significantly improves the photocurrent density to -6.14 mAmiddotcm(-2) at -0.40 V-RHE by effective charge migration in the CZTS/CdS/ZnO/GO configuration, but the onset potential shifts only after application of the Al2O3 protection layer. Significant photocurrents of -29 mAmiddotcm(-2) at -0.40 V-RHE and -8 mAmiddotcm(-2) at 0 V-RHE are observed, with an onset potential of 0.7 V-RHE in CZTS/CdS/ZnO/GO/Al2O3. The heterostructure configuration and the GO co-catalyst reduce the charge-transfer resistance, while the Al2O3 top layer provides a stable photocurrent for a prolonged time (similar to 16 h). The GO co-catalyst increases the flat band potential from 0.26 to 0.46 V-RHE in CZTS/CdS/ZnO/GO, which supports the bias-induced band bending at the electrolyte-electrode interface. |
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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 |
000820418400001 |
Publication Date |
2022-05-24 |
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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 |
2574-0962 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.4 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 6.4 |
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Call Number |
UA @ admin @ c:irua:189666 |
Serial |
7082 |
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Permanent link to this record |
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Author |
Chirumamilla, C.S.; Palagani, A.; Kamaraj, B.; Declerck, K.; Verbeek, M.W.C.; Ryabtsova, O.; De Bosscher, K.; Bougarne, N.; Ruttens, B.; Gevaert, K.; Houtman, R.; De Vos, W.H.; Joossens, J.; van der Veken, P.; Augustyns, K.; van Ostade, X.; Bogaerts, A.; De Winter, H.; Vanden Berghe, W. |
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Title |
Selective glucocorticoid receptor properties of GSK866 analogs with cysteine reactive warheads |
Type |
Administrative Services |
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Year |
2017 |
Publication |
Frontiers in immunology |
Abbreviated Journal |
Front Immunol |
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Volume |
8 |
Issue |
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Pages |
1324 |
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Keywords |
Administrative Services; A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Medicinal Chemistry (UAMC) |
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Abstract |
Synthetic glucocorticoids (GC) are the mainstay therapy for treatment of acute and chronic inflammatory disorders. Due to the high adverse effects associated with long-term use, GC pharmacology has focused since the nineties on more selective GC ligand-binding strategies, classified as selective glucocorticoid receptor (GR) agonists (SEGRAs) or selective glucocorticoid receptor modulators (SEGRMs). In the current study, GSK866 analogs with electrophilic covalent-binding warheads were developed with potential SEGRA properties to improve their clinical safety profile for long-lasting topical skin disease applications. Since the off-rate of a covalently binding drug is negligible compared to that of a non-covalent drug, its therapeutic effects can be prolonged and typically, smaller doses of the drug are necessary to reach the same level of therapeutic efficacy, thereby potentially reducing systemic side effects. Different analogs of SEGRA GSK866 coupled to cysteine reactive warheads were characterized for GR potency and selectivity in various biochemical and cellular assays. GR- and NFκB-dependent reporter gene studies show favorable anti-inflammatory properties with reduced GR transactivation of two non-steroidal GSK866 analogs UAMC-1217 and UAMC-1218, whereas UAMC-1158 and UAMC-1159 compounds failed to modulate cellular GR activity. These results were further supported by GR immuno-localization and S211 phospho-GR western analysis, illustrating significant GR phosphoactivation and nuclear translocation upon treatment of GSK866, UAMC-1217, or UAMC-1218, but not in case of UAMC-1158 or UAMC-1159. Furthermore, mass spectrometry analysis of tryptic peptides of recombinant GR ligand-binding domain (LBD) bound to UAMC-1217 or UAMC-1218 confirmed covalent cysteine-dependent GR binding. Finally, molecular dynamics simulations, as well as glucocorticoid receptor ligand-binding domain (GR-LBD) coregulator interaction profiling of the GR-LBD bound to GSK866 or its covalently binding analogs UAMC-1217 or UAMC-1218 revealed subtle conformational differences that might underlie their SEGRA properties. Altogether, GSK866 analogs UAMC-1217 and UAMC-1218 hold promise as a novel class of covalent-binding SEGRA ligands for the treatment of topical inflammatory skin disorders. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Place of publication unknown |
Editor |
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Language |
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Wos |
000414136300001 |
Publication Date |
2017-11-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1664-3224 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.429 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 6.429 |
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Call Number |
UA @ lucian @ c:irua:146485 |
Serial |
4750 |
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Permanent link to this record |
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Author |
Muhammad, S.; Wuyts, K.; Nuyts, G.; De Wael, K.; Samson, R. |
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Title |
Characterization of epicuticular wax structures on leaves of urban plant species and its association with leaf wettability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Urban Forestry & Urban Greening |
Abbreviated Journal |
Urban For Urban Gree |
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Volume |
47 |
Issue |
47 |
Pages |
126557 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Epicuticular wax (EW) protects the plant’s integrity and acts as a barrier against biotic and abiotic stresses. The micro-structured three-dimensional EW’s and presence of leaf trichomes influence the wettability of a leaf surface. In this study, leaves of 96 perennial urban plant species were examined to determine an association between epicuticular wax structure (EWS) types and leaf wettability and investigate their seasonal variation. The EWS types were identified using Scanning Electron Microscopy (SEM), while leaf wettability was analyzed by measuring the drop contact angle (DCA) on both the abaxial and the adaxial sides of leaves collected from a common garden in June and September 2016. Four distinct EWS types namely thin film, platelets, crusts, and tubules were observed on leaves of investigated plant species in both June and September. The EWS types varied significantly between functional plant types and plant families in both June and September. In June, the abaxial DCA ranged from 56° to 147°, and the adaxial DCA ranged from 56° to 136°. In September, the abaxial DCA ranged from 54° to 130°, and the adaxial DCA ranged from 51° to 125°. The effect of time, leaf side, and EWS type on leaf wettability were significant. Plant species which showed a change in EWS type or clustering from June to September did not show a more pronounced reduction in DCA compared to those species which exhibited a constant EWS type. Findings from our study illustrate that DCA is not a good indicator in determining the different EWS types due to overlapping DCA intervals between the identified EWS types. However, the identified EWS types remained fairly stable throughout the in-leaf season and do not require repeated measurements for characterization. |
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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 |
000508389000028 |
Publication Date |
2019-12-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1618-8667 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.4 |
Times cited |
5 |
Open Access |
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Notes |
; The research was funded by the Ontario Student Assistance Program (OSAP # 15103399). The SEM equipment was funded by FWO/Hercules. The authors acknowledge the help of the ENdEMIC group involved in the upkeep of the experimental site. The authors would like to thank the anonymous reviewers for their critical comments and constructive suggestions in improving the quality of the article. ; |
Approved |
Most recent IF: 6.4; 2020 IF: 2.113 |
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Call Number |
UA @ admin @ c:irua:164906 |
Serial |
5504 |
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Permanent link to this record |