Records |
Author |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
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 |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
28 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
Permanent link to this record |
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|
|
Author |
Lamoen, D.; Parrinello, M. |
Title |
Geometry and electronic structure of porphyrines and porphyrazines |
Type |
A1 Journal article |
Year |
1996 |
Publication |
Chemical Physics Letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
248 |
Issue |
|
Pages |
309 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
|
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 |
A1996TR41900002 |
Publication Date |
0000-00-00 |
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 |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 # |
Call Number |
UA @ lucian @ c:irua:15821 |
Serial |
1329 |
Permanent link to this record |
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|
|
Author |
Martin, J.M.L.; El-Yazal, J.; François, J.P.; Gijbels, R. |
Title |
Structures and thermochemistry of B3N3 and B4N4 |
Type |
A1 Journal article |
Year |
1995 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
232 |
Issue |
|
Pages |
289-294 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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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 |
A1995QC33700018 |
Publication Date |
2002-07-26 |
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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
35 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
Call Number |
UA @ lucian @ c:irua:12278 |
Serial |
3320 |
Permanent link to this record |
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|
Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
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 |
A1994PE00500008 |
Publication Date |
2002-07-25 |
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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
Permanent link to this record |
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|
Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
Title |
The study of carbon nanotubes produced by catalytic method |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
223 |
Issue |
|
Pages |
329-335 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
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Place of Publication |
Amsterdam |
Editor |
|
Language |
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Wos |
A1994NT08000011 |
Publication Date |
0000-00-00 |
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 |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
Call Number |
UA @ lucian @ c:irua:10002 |
Serial |
3326 |
Permanent link to this record |
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|
|
Author |
Ivanov, V.; Nagy, J.B.; Lambin, P.; Lucas, A.; Zhang, X.B.; Zhang, X.F.; Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.; van Landuyt, J. |
Title |
The study of carbon nanotubules produced by catalytic method |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
223 |
Issue |
4 |
Pages |
329-335 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Catalytic methods for the production of carbon nanotubules have been developed based on the decomposition of acetylene on well-dispersed metal particles strongly adsorbed on a support. Cobalt on silica was found to be the best catalyst-support combination for the production of graphitic tubules. The method for the catalyst preparation and the reaction conditions were optimized. Straight and coiled carbon tubules were obtained with inner and outer diameter of 3-7 and 15-20 nm, respectively, and up to 30 mum in length. These nanotubules were not coated by amorphous carbon. Traces of amorphous carbon could be removed by hydrogen. High resolution electron microscopy images and electron diffraction patterns of the straight nanotubules were similar to those obtained by the arc-discharge method. Coiled nanotubules were revealed by TEM to be regular polygonized helices where the bends are caused by pairs of pentagon-heptagon carbon rings among the hexagonal network. |
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 |
A1994NT08000011 |
Publication Date |
2002-07-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
405 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 47/145 Q2 # |
Call Number |
UA @ lucian @ c:irua:99869 |
Serial |
3595 |
Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
222 |
Issue |
|
Pages |
517-523 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
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 |
A1994NN02600016 |
Publication Date |
2002-07-25 |
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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
Permanent link to this record |
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|
|
Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
The structure, energetics, and harmonic vibrations of B3N |
Type |
A1 Journal article |
Year |
1993 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
201 |
Issue |
|
Pages |
54-58 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
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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 |
A1993KF37900010 |
Publication Date |
2002-07-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
PHYSICS, APPLIED 28/145 Q1 # |
Call Number |
UA @ lucian @ c:irua:6145 |
Serial |
3302 |
Permanent link to this record |
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|
|
Author |
Michel, K.H. |
Title |
Sequence of orientational phase transitions in solid C60 |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
193 |
Issue |
|
Pages |
478-480 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
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 |
|
Language |
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Wos |
A1992HZ32900006 |
Publication Date |
2002-07-25 |
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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
|
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
Call Number |
UA @ lucian @ c:irua:2971 |
Serial |
2985 |
Permanent link to this record |
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|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
On the structure, stability and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2 |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
193 |
Issue |
4 |
Pages |
243-250 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
A1992HZ32800007 |
Publication Date |
2002-07-25 |
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 |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:4194 |
Serial |
2455 |
Permanent link to this record |
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|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
189 |
Issue |
6 |
Pages |
529-536 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
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 |
|
Language |
|
Wos |
A1992HF18100008 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
50 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ lucian @ c:irua:4193 |
Serial |
2685 |
Permanent link to this record |
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|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
Title |
The rotational partition function of the symmetric top and the effect of K doubling thereon |
Type |
A1 Journal article |
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
187 |
Issue |
|
Pages |
375-386 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
A1991GX46000006 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 # |
Call Number |
UA @ lucian @ c:irua:713 |
Serial |
2931 |
Permanent link to this record |
|
|
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J. |
Title |
Structure and infrared spectroscopy of the C11 molecule |
Type |
A1 Journal article |
Year |
1991 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
187 |
Issue |
|
Pages |
367-386 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
A1991GX46000005 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.897 |
Times cited |
42 |
Open Access |
|
Notes |
|
Approved |
|
Call Number |
UA @ lucian @ c:irua:718 |
Serial |
3281 |
Permanent link to this record |
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|
|
Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
687 |
Issue |
|
Pages |
188-193 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
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 |
000412453700030 |
Publication Date |
2017-09-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
Permanent link to this record |
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|
|
Author |
Shariat, M.; Shokri, B.; Neyts, E.C. |
Title |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
590 |
Issue |
|
Pages |
131-135 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000327721000024 |
Publication Date |
2013-10-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
Call Number |
UA @ lucian @ c:irua:112775 |
Serial |
2439 |
Permanent link to this record |
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|
|
Author |
Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Tagmatarchis, N.; Guttmann, P. |
Title |
NEXAFS spectromicroscopy of suspended carbon nanohorns |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
587 |
Issue |
|
Pages |
85-87 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We demonstrate that near-edge X-ray-absorption fine-structure spectroscopy combined with full-field transmission X-ray microscopy can be used to study the electronic structure of suspended carbon nanohorns. Based on reports of electronic structure calculations additional spectral features observed in the π region of the NEXAFS spectrum recorded on the carbon nanohorns were associated to the presence of the pentagonal rings and the folding of the graphene sheet. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000326104500016 |
Publication Date |
2013-09-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
4 |
Open Access |
|
Notes |
Fp7; Countatoms; |
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
Call Number |
UA @ lucian @ c:irua:111592 |
Serial |
2339 |
Permanent link to this record |
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|
|
Author |
Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.; |
Title |
Platinum and palladium on carbon nanotubes : experimental and theoretical studies |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
571 |
Issue |
|
Pages |
44-48 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000319109900007 |
Publication Date |
2013-04-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
23 |
Open Access |
|
Notes |
Countatoms; Cost |
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
Call Number |
UA @ lucian @ c:irua:108706 |
Serial |
2650 |
Permanent link to this record |
|
|
|
Author |
Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M. |
Title |
Stability of Ge12C48 and Ge20C40 heterofullerenes : a first principles molecular dynamics study |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
556 |
Issue |
|
Pages |
163-167 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000313644100032 |
Publication Date |
2012-11-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
Call Number |
UA @ lucian @ c:irua:110085 |
Serial |
3132 |
Permanent link to this record |
|
|
|
Author |
Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Thiess, S.; Drube, W.; Ghijsen, J.; Ewels, C.P. |
Title |
Study of the interaction between copper and carbon nanotubes |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
535 |
Issue |
|
Pages |
80-83 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Copper deposited by thermal evaporation onto pristine and oxygen plasma treated carbon nanotubes (CNTs) diffuse over the CNT surface, coalescing and forming crystalline islands. The nucleation sites of the islands are preferentially defects, and more homogeneous island dispersion was observed at the CNT oxygen functionalized surface. The presence of weakly bound oxygen atoms at the CNT surface induces the formation of CuO bonds at the Cu/CNT interface, as described through density functional calculations. Exposure to air allows further oxidation to facetted crystalline Cu2O. Oxygen plasma pre-treatment represents a promising route for homogenous disperse Cu2O nanoparticle decoration of CNTs. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000303437900015 |
Publication Date |
2012-03-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2012 IF: 2.145 |
Call Number |
UA @ lucian @ c:irua:97704 |
Serial |
3336 |
Permanent link to this record |
|
|
|
Author |
Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. |
Title |
Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
510 |
Issue |
1/3 |
Pages |
14-17 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000291478400002 |
Publication Date |
2011-05-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2011 IF: 2.337 |
Call Number |
UA @ lucian @ c:irua:90453 |
Serial |
3625 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000275751900020 |
Publication Date |
2010-02-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
Permanent link to this record |
|
|
|
Author |
Georgieva, V.; Todorov, I.T.; Bogaerts, A. |
Title |
Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
485 |
Issue |
4/6 |
Pages |
315-319 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000273782600010 |
Publication Date |
2010-01-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
16 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
Call Number |
UA @ lucian @ c:irua:80023 |
Serial |
2170 |
Permanent link to this record |
|
|
|
Author |
Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G. |
Title |
Platinumcarbon nanotube interaction |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
462 |
Issue |
4/6 |
Pages |
260-264 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000258830900025 |
Publication Date |
2008-07-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
62 |
Open Access |
|
Notes |
Pai |
Approved |
Most recent IF: 1.815; 2008 IF: 2.169 |
Call Number |
UA @ lucian @ c:irua:76489 |
Serial |
2652 |
Permanent link to this record |
|
|
|
Author |
Bittencourt, C.; Felten, A.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Erni, R.; Van Tendeloo, G. |
Title |
Decorating carbon nanotubes with nickel nanoparticles |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
436 |
Issue |
4/6 |
Pages |
368-372 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000245302000013 |
Publication Date |
2007-01-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
78 |
Open Access |
|
Notes |
Ia-Sfs; Pai 5/1 |
Approved |
Most recent IF: 1.815; 2007 IF: 2.207 |
Call Number |
UA @ lucian @ c:irua:64310 |
Serial |
611 |
Permanent link to this record |
|
|
|
Author |
Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. |
Title |
Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
398 |
Issue |
1-3 |
Pages |
276-282 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000224720300050 |
Publication Date |
2004-10-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
45 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
Call Number |
UA @ lucian @ c:irua:103720 |
Serial |
507 |
Permanent link to this record |
|
|
|
Author |
Du, G.H.; Van Tendeloo, G. |
Title |
Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
393 |
Issue |
1/3 |
Pages |
64-69 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000222887700012 |
Publication Date |
2004-06-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
145 |
Open Access |
|
Notes |
Iuap P5/01 |
Approved |
Most recent IF: 1.815; 2004 IF: 2.438 |
Call Number |
UA @ lucian @ c:irua:54777 |
Serial |
3525 |
Permanent link to this record |
|
|
|
Author |
Ning, Y.; Zhang, X.; Wang, Y.; Sun, Y.; Shen, L.; Yang, X.; Van Tendeloo, G. |
Title |
Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
366 |
Issue |
5/6 |
Pages |
555-560 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000179484300017 |
Publication Date |
2002-12-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
41 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2002 IF: 2.526 |
Call Number |
UA @ lucian @ c:irua:54776 |
Serial |
262 |
Permanent link to this record |
|
|
|
Author |
Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. |
Title |
Characterization of single-wall carbon nanotubes produced by CCVD method |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
345 |
Issue |
|
Pages |
11-17 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000171066300003 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
45 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2001 IF: 2.364 |
Call Number |
UA @ lucian @ c:irua:54775 |
Serial |
332 |
Permanent link to this record |
|
|
|
Author |
Pierard, N.; Fonseca, A.; Konya, Z.; Willems, I.; Van Tendeloo, G.; Nagy, J.B. |
Title |
Production of short carbon nanotubes with open tips by ball milling |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
335 |
Issue |
|
Pages |
1-8 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000167018700001 |
Publication Date |
2002-10-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
203 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2001 IF: 2.364 |
Call Number |
UA @ lucian @ c:irua:54774 |
Serial |
2725 |
Permanent link to this record |
|
|
|
Author |
Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B. |
Title |
Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method |
Type |
A1 Journal article |
Year |
2000 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
317 |
Issue |
1-2 |
Pages |
83-89 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000085128300015 |
Publication Date |
2002-07-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
344 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.815; 2000 IF: 2.364 |
Call Number |
UA @ lucian @ c:irua:103957 |
Serial |
1782 |
Permanent link to this record |