Records |
Author |
Marazzi, E.; Ghojavand, A.; Pirard, J.; Petretto, G.; Charlier, J.-C.; Rignanese, G.-M. |
Title |
Modeling symmetric and defect-free carbon schwarzites into various zeolite templates |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
Volume |
215 |
Issue |
|
Pages |
118385-118389 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures. |
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 |
001078649800001 |
Publication Date |
2023-09-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
10.9 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:200314 |
Serial |
9057 |
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. |
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 |
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. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000295308300010 |
Publication Date |
2011-06-30 |
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 |
16 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
Call Number |
UA @ lucian @ c:irua:92782 |
Serial |
3841 |
Permanent link to this record |
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|
|
Author |
Dzhurakhalov, A.A.; Peeters, F.M. |
Title |
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
49 |
Issue |
10 |
Pages |
3258-3266 |
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. |
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 |
|
Language |
|
Wos |
000291959300014 |
Publication Date |
2011-04-15 |
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 |
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 |
Permanent link to this record |
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|
|
Author |
He, Z.; Ke, X.; Bals, S.; Van Tendeloo, G. |
Title |
Direct evidence for the existence of multi-walled carbon nanotubes with hexagonal cross-sections |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
50 |
Issue |
7 |
Pages |
2524-2529 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
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 |
|
Language |
|
Wos |
000303038400015 |
Publication Date |
2012-02-06 |
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 |
8 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 6.337; 2012 IF: 5.868 |
Call Number |
UA @ lucian @ c:irua:96956 |
Serial |
711 |
Permanent link to this record |
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|
|
Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
Title |
Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
47 |
Issue |
10 |
Pages |
2501-2510 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000268429000025 |
Publication Date |
2009-05-11 |
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 |
12 |
Open Access |
|
Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
Call Number |
UA @ lucian @ c:irua:77973 |
Serial |
638 |
Permanent link to this record |
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|
|
Author |
Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P. |
Title |
A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
49 |
Issue |
6 |
Pages |
2007-2021 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000288689900025 |
Publication Date |
2011-01-20 |
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 |
10 |
Open Access |
|
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 |
Call Number |
UA @ lucian @ c:irua:89660 |
Serial |
2201 |
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. |
Title |
Graphite structural transformations during intercalation by HNO3 and exfoliation |
Type |
L1 Letter to the editor |
Year |
2010 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
48 |
Issue |
6 |
Pages |
1862-1865 |
Keywords |
L1 Letter to the editor; Electron microscopy for materials research (EMAT) |
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. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000276132800021 |
Publication Date |
2010-02-02 |
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 |
|
Approved |
Most recent IF: 6.337; 2010 IF: 4.896 |
Call Number |
UA @ lucian @ c:irua:82315UA @ admin @ c:irua:82315 |
Serial |
1379 |
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. |
Title |
Ball milling effect on the structure of single-wall carbon nanotubes |
Type |
A1 Journal article |
Year |
2004 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
42 |
Issue |
8/9 |
Pages |
1691-1697 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000221948000035 |
Publication Date |
2004-04-09 |
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 |
133 |
Open Access |
|
Notes |
Pai/Iuap P5/01 |
Approved |
Most recent IF: 6.337; 2004 IF: 3.331 |
Call Number |
UA @ lucian @ c:irua:54866 |
Serial |
213 |
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. |
Title |
Probing the interaction between gold nanoparticles and oxygen functionalized carbon nanotubes |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
47 |
Issue |
6 |
Pages |
1549-1554 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The interaction between evaporated gold and pristine or oxygen plasma treated multi-walled carbon nanotubes (MWCNTs) is investigated. Experimental and theoretical results indicate that gold nucleation occurs at defect sites, whether initially present or introduced by oxygen plasma treatment. Uniform gold cluster dispersion is observed on plasma treated carbon nanotubes (CNTs) and associated with the presence of uniformly dispersed oxidized vacancy centres on the CNT surface. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000265518700018 |
Publication Date |
2009-02-11 |
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 |
38 |
Open Access |
|
Notes |
Pai |
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
Call Number |
UA @ lucian @ c:irua:77267 |
Serial |
2717 |
Permanent link to this record |
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|
Author |
Tao, X.Y.; Zhang, X.B.; Zhang, L.; Cheng, J.P.; Liu, F.; Luo, J.H.; Luo, Z.Q.; Geise, H.J. |
Title |
Synthesis of multi-branched porous carbon nanofibers and their application in electrochemical double-layer capacitors |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
44 |
Issue |
8 |
Pages |
1425-1428 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000237765000008 |
Publication Date |
2006-01-11 |
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 |
77 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2006 IF: 3.884 |
Call Number |
UA @ lucian @ c:irua:59477 |
Serial |
3458 |
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. |
Title |
Single phase MgMoO4 as catalyst for the synthesis of bundled multi-wall carbon nanotubes by CVD |
Type |
L1 Letter to the editor |
Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
43 |
Issue |
6 |
Pages |
1325-1328 |
Keywords |
L1 Letter to the editor; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000228676400026 |
Publication Date |
2005-03-11 |
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 |
23 |
Open Access |
|
Notes |
Iap V-1 |
Approved |
Most recent IF: 6.337; 2005 IF: 3.419 |
Call Number |
UA @ lucian @ c:irua:59055 |
Serial |
3026 |
Permanent link to this record |
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|
|
Author |
Titantah, J.T.; Lamoen, D. |
Title |
sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
43 |
Issue |
6 |
Pages |
1311-1316 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000228676400022 |
Publication Date |
2005-02-18 |
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 |
70 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2005 IF: 3.419 |
Call Number |
UA @ lucian @ c:irua:51762 |
Serial |
3558 |
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. |
Title |
Photoemission study of CF4 rf-plasma treated multi-wall carbon nanotubes |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
46 |
Issue |
10 |
Pages |
1271-1275 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000258987500001 |
Publication Date |
2008-05-16 |
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 |
21 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2008 IF: 4.373 |
Call Number |
UA @ lucian @ c:irua:76481 |
Serial |
2612 |
Permanent link to this record |
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|
|
Author |
Cabana, L.; Ke, X.; Kepić, D.; Oro-Solé, J.; Tobías-Rossell, E.; Van Tendeloo, G.; Tobias, G. |
Title |
The role of steam treatment on the structure, purity and length distribution of multi-walled carbon nanotubes |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
93 |
Issue |
93 |
Pages |
1059-1067 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000360292100108 |
Publication Date |
2015-06-23 |
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 |
17 |
Open Access |
|
Notes |
312483 Esteem2; 290023 Raddel; esteem2_ta |
Approved |
Most recent IF: 6.337; 2015 IF: 6.196 |
Call Number |
c:irua:127691 c:irua:127691 |
Serial |
2921 |
Permanent link to this record |
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|
|
Author |
Neyts, E.C.; Bogaerts, A. |
Title |
Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
47 |
Issue |
4 |
Pages |
1028-1033 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000264252900012 |
Publication Date |
2008-12-25 |
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 |
15 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2009 IF: 4.504 |
Call Number |
UA @ lucian @ c:irua:76434 |
Serial |
1260 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A. |
Title |
A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
49 |
Issue |
3 |
Pages |
1013-1017 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000286683500032 |
Publication Date |
2010-11-14 |
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 |
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 |
|
|
|
Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
Title |
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
171 |
Issue |
|
Pages |
806-813 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. |
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 |
|
Language |
|
Wos |
000598371500084 |
Publication Date |
2020-09-25 |
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 |
|
Open Access |
OpenAccess |
Notes |
Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 |
Approved |
Most recent IF: 6.337 |
Call Number |
PLASMANT @ plasmant @c:irua:172452 |
Serial |
6421 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
Title |
Ion irradiation for improved graphene network formation in carbon nanotube growth |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
77 |
Issue |
|
Pages |
790-795 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000340689400083 |
Publication Date |
2014-06-11 |
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 |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
Call Number |
UA @ lucian @ c:irua:118062 |
Serial |
1745 |
Permanent link to this record |
|
|
|
Author |
Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C. |
Title |
Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
Volume |
201 |
Issue |
|
Pages |
734-744 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000868911500004 |
Publication Date |
2022-09-28 |
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 |
3 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:191516 |
Serial |
7302 |
Permanent link to this record |
|
|
|
Author |
Li, L.; Kong, X.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000450312600072 |
Publication Date |
2018-10-01 |
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 |
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 |
Permanent link to this record |
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|
|
Author |
Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M. |
Title |
Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
178 |
Issue |
|
Pages |
625-631 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000648729800057 |
Publication Date |
2021-03-26 |
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 |
11 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
Permanent link to this record |
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|
|
Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
171 |
Issue |
|
Pages |
551-559 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000598371500058 |
Publication Date |
2020-09-17 |
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 |
15 |
Open Access |
OpenAccess |
Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
Permanent link to this record |
|
|
|
Author |
Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. |
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 |
Year |
2018 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
137 |
Issue |
|
Pages |
527-532 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
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 |
000440661700056 |
Publication Date |
2018-05-24 |
Series Editor |
|
Series Title |
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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 |
4 |
Open Access |
Not_Open_Access: Available from 25.05.2020
|
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 |
Call Number |
PLASMANT @ plasmant @c:irua:152172 |
Serial |
4993 |
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. |
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 |
|
Language |
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Wos |
000262558300018 |
Publication Date |
2008-11-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
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 |
Van Tendeloo, G.; Bernaerts, D.; Amelinckx, S. |
Title |
Reduced dimensionality in different forms of carbon |
Type |
A1 Journal article |
Year |
1998 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
36 |
Issue |
5/6 |
Pages |
487-493 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000074824600003 |
Publication Date |
2002-07-25 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337; 1998 IF: 1.293 |
Call Number |
UA @ lucian @ c:irua:25662 |
Serial |
2851 |
Permanent link to this record |
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|
|
Author |
Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
170 |
Issue |
|
Pages |
477-486 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
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 |
000579779800047 |
Publication Date |
2020-08-21 |
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 |
43 |
Open Access |
|
Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
Permanent link to this record |
|
|
|
Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000401120800053 |
Publication Date |
2017-03-26 |
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 |
2 |
Open Access |
OpenAccess |
Notes |
U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 6.337 |
Call Number |
PLASMANT @ plasmant @ c:irua:141915 |
Serial |
4531 |
Permanent link to this record |
|
|
|
Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
Title |
Analytical study of the energy levels in bilayer graphene quantum dots |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
78 |
Issue |
|
Pages |
392-400 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000341463900042 |
Publication Date |
2014-07-16 |
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 |
35 |
Open Access |
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
Call Number |
UA @ lucian @ c:irua:119280 |
Serial |
109 |
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. |
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. |
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 |
|
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 |
Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F. |
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) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
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 |