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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 |
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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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Corporate Author |
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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 |
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 |
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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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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 |
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 |
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Year |
2004 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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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 |
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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 |
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 |
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 |
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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 |
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 |
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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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 |
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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 |
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 |
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 |
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Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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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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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 |
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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 |
43 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.337; 2010 IF: 4.896 |
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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 |
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 |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000288689900025 |
Publication Date |
2011-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
10 |
Open Access |
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Notes |
; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:89660 |
Serial |
2201 |
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Permanent link to this record |
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Author |
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 |
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Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
47 |
Issue |
6 |
Pages |
1549-1554 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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 |
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Wos |
000265518700018 |
Publication Date |
2009-02-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
38 |
Open Access |
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Notes |
Pai |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
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Call Number |
UA @ lucian @ c:irua:77267 |
Serial |
2717 |
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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 |
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Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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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 |
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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 |
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 |
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Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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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 |
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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 |
Van Tendeloo, G.; Bernaerts, D.; Amelinckx, S. |
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Title |
Reduced dimensionality in different forms of carbon |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
36 |
Issue |
5/6 |
Pages |
487-493 |
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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 |
000074824600003 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.337; 1998 IF: 1.293 |
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Call Number |
UA @ lucian @ c:irua:25662 |
Serial |
2851 |
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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 |
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Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
47 |
Issue |
4 |
Pages |
1028-1033 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The interaction of thermal and hyperthermal Ni ions with gas-phase C60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C60 is characterized in terms of the NiC60 binding sites, complex formation, and the collision and temperature induced deformation of the C60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000264252900012 |
Publication Date |
2008-12-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
15 |
Open Access |
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Notes |
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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 |
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 |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
3 |
Pages |
1013-1017 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000286683500032 |
Publication Date |
2010-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
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 |
|
|
Call Number |
UA @ lucian @ c:irua:85139 |
Serial |
639 |
|
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 |
|
|
Volume |
50 |
Issue |
2 |
Pages |
372-384 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
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 |
|
Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
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|
|
Language |
|
Wos |
000297397700004 |
Publication Date |
2011-09-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
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 |
26 |
Open Access |
|
|
|
Notes |
Iwt; Iap |
Approved |
Most recent IF: 6.337; 2012 IF: 5.868 |
|
|
Call Number |
UA @ lucian @ c:irua:93626 |
Serial |
228 |
|
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. |
|
|
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 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
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 |
|
Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
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|
|
Language |
|
Wos |
000262558300018 |
Publication Date |
2008-11-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
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 |
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 |
|
Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F. |
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Title |
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
157 |
Issue |
157 |
Pages |
371-384 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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|
Language |
|
Wos |
000502548500044 |
Publication Date |
2019-10-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
10.9 |
Times cited |
49 |
Open Access |
|
|
|
Notes |
; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
|
|
Call Number |
UA @ admin @ c:irua:165024 |
Serial |
6283 |
|
Permanent link to this record |
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Author |
Li, L.; Kong, X.; Peeters, F.M. |
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Title |
New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
141 |
Issue |
141 |
Pages |
712-718 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000450312600072 |
Publication Date |
2018-10-01 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
43 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
UA @ admin @ c:irua:155364 |
Serial |
5222 |
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Permanent link to this record |
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Author |
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 |
|
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) |
|
|
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 |
|
Wos |
000295308300010 |
Publication Date |
2011-06-30 |
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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 |
16 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
|
|
Call Number |
UA @ lucian @ c:irua:92782 |
Serial |
3841 |
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Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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Title |
Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
118 |
Issue |
118 |
Pages |
452-457 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000401120800053 |
Publication Date |
2017-03-26 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
2 |
Open Access |
OpenAccess |
|
|
Notes |
U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 6.337 |
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|
Call Number |
PLASMANT @ plasmant @ c:irua:141915 |
Serial |
4531 |
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Permanent link to this record |
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Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
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Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
118 |
Issue |
118 |
Pages |
285-290 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000401120800033 |
Publication Date |
2017-03-16 |
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Series Editor |
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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 |
36 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
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Permanent link to this record |
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Author |
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 |
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Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
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Volume |
47 |
Issue |
10 |
Pages |
2501-2510 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
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 |
|
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 |
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 |
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 |
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Year |
2008 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
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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 |
|
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 |
|
|
Call Number |
UA @ lucian @ c:irua:76481 |
Serial |
2612 |
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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 |
|
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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) |
|
|
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 |
|
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 |
46 |
Open Access |
|
|
|
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 |
|
|
Call Number |
UA @ lucian @ c:irua:90877 |
Serial |
3275 |
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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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Place of Publication |
Oxford |
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Wos |
000284977500021 |
Publication Date |
2010-09-08 |
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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 |
7 |
Open Access |
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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 |
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 |
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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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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 |
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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 |
40 |
Open Access |
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Notes |
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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 |
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 |
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Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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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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Corporate Author |
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Thesis |
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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 |
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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 |
42 |
Open Access |
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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 |
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 |
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Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
48 |
Issue |
1 |
Pages |
89-98 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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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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 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
27 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.337; 2010 IF: 4.896 |
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Call Number |
UA @ lucian @ c:irua:94389 |
Serial |
3696 |
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Permanent link to this record |
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Author |
Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. |
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Title |
Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
137 |
Issue |
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Pages |
527-532 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system. |
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Wos |
000440661700056 |
Publication Date |
2018-05-24 |
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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 |
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 |
4 |
Open Access |
Not_Open_Access: Available from 25.05.2020
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Notes |
DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. |
Approved |
Most recent IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @c:irua:152172 |
Serial |
4993 |
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Permanent link to this record |
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Author |
Khalilov, U.; Vets, C.; Neyts, E.C. |
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Title |
Catalyzed growth of encapsulated carbyne |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
153 |
Issue |
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Pages |
1-5 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. |
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Place of Publication |
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Language |
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Wos |
000485054200001 |
Publication Date |
2019-07-01 |
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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 |
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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 |
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Open Access |
Not_Open_Access |
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Notes |
Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @c:irua:160695 |
Serial |
5187 |
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Permanent link to this record |
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Author |
Khalilov, U.; Neyts, E.C. |
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Title |
Mechanisms of selective nanocarbon synthesis inside carbon nanotubes |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
171 |
Issue |
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Pages |
72-78 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. |
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Corporate Author |
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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 |
000598371500009 |
Publication Date |
2020-09-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.337 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. |
Approved |
Most recent IF: 6.337 |
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Call Number |
PLASMANT @ plasmant @c:irua:172459 |
Serial |
6414 |
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Permanent link to this record |