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Records |
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Author |
Lebedev, O.I.; Turner, S.; Liu, S.; Cool, P.; Van Tendeloo, G. |
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Title |
New nano-architectures of mesoporous silica spheres analyzed by advanced electron microscopy |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
4 |
Issue |
5 |
Pages |
1722-1727 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
Using template-containing silica microspheres as a precursor, novel ordered mesoporous silica nanoparticles with a narrow pore size distribution and high crystallinity have been synthesized by various hydrothermal merging processes. Several architectures like chains, dumbbells, triangles, squares and flowers have been discovered. The linking mechanisms of these interacting silica spheres leading to the formation of ordered nano-structures are studied by HRTEM, HAADF-STEM and electron tomography and a plausible model is presented for several merging processes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000300433700051 |
Publication Date |
2011-12-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
5 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 7.367; 2012 IF: 6.233 |
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Call Number |
UA @ lucian @ c:irua:95038 |
Serial |
2328 |
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Permanent link to this record |
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Author |
Claes, N.; Asapu, R.; Blommaerts, N.; Verbruggen, S.W.; Lenaerts, S.; Bals, S. |
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Title |
Characterization of silver-polymer core–shell nanoparticles using electron microscopy |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
10 |
Issue |
10 |
Pages |
9186-9191 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Silver-polymer core–shell nanoparticles show interesting optical properties, making them widely applicable in the field of plasmonics. The uniformity, thickness and homogeneity of the polymer shell will affect the properties of the system which makes a thorough structural characterization of these core–shell silver-polymer nanoparticles of great importance. However, visualizing the shell and the particle simultaneously is far from straightforward due to the sensitivity of the polymer shell towards the electron beam. In this study, we use different 2D and 3D electron microscopy techniques to investigate different structural aspects of the polymer coating. |
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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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Wos |
000437007700028 |
Publication Date |
2018-04-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
11 |
Open Access |
OpenAccess |
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Notes |
N. C. and S. B. acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS) and from the FWO through project funding (G038116N). R. A. and S. L. acknowledge the Research Foundation Flanders (FWO) for financial support. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ECAS_Sara |
Approved |
Most recent IF: 7.367 |
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Call Number |
EMAT @ emat @c:irua:151290UA @ admin @ c:irua:151290 |
Serial |
4959 |
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Permanent link to this record |
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Author |
Zanaga, D.; Bleichrodt, F.; Altantzis, T.; Winckelmans, N.; Palenstijn, W.J.; Sijbers, J.; de Nijs, B.; van Huis, M.A.; Sanchez-Iglesias, A.; Liz-Marzan, L.M.; van Blaaderen, A.; Joost Batenburg, K.; Bals, S.; Van Tendeloo, G. |
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Title |
Quantitative 3D analysis of huge nanoparticle assemblies |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
8 |
Issue |
8 |
Pages |
292-299 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Vision lab |
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Abstract |
Nanoparticle assemblies can be investigated in 3 dimensions using electron tomography. However, it is not straightforward to obtain quantitative information such as the number of particles or their relative position. This becomes particularly difficult when the number of particles increases. We propose a novel approach in which prior information on the shape of the individual particles is exploited. It improves the quality of the reconstruction of these complex assemblies significantly. Moreover, this quantitative Sparse Sphere Reconstruction approach yields directly the number of particles and their position as an output of the reconstruction technique, enabling a detailed 3D analysis of assemblies with as many as 10 000 particles. The approach can also be used to reconstruct objects based on a very limited number of projections, which opens up possibilities to investigate beam sensitive assemblies where previous reconstructions with the available electron tomography techniques failed. |
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Address |
EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. sara.bals@uantwerpen.be |
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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 |
English |
Wos |
000366911700028 |
Publication Date |
2015-11-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
34 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from European Research Council (ERC Starting Grant # 335078-COLOURATOMS, ERC Advanced Grant # 291667 HierarSACol and ERC Advanced Grant 267867 – PLASMAQUO), the European Union under the FP7 (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI and N. 312483 ESTEEM2), and from the Netherlands Organisation for Scientific Research (NWO), project number 639.072.005 and NWO CW 700.57.026. Networking support was provided by COST Action MP1207.; esteem2jra4; ECASSara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); |
Approved |
Most recent IF: 7.367 |
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Call Number |
c:irua:131062 c:irua:131062 |
Serial |
3979 |
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Permanent link to this record |
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Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
5 |
Issue |
16 |
Pages |
7250-7255 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000322315600019 |
Publication Date |
2013-04-26 |
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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 |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
25 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
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Call Number |
UA @ lucian @ c:irua:109249 |
Serial |
1264 |
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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 |
Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
6 |
Issue |
15 |
Pages |
9206-9214 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Controlling and steering the growth of single walled carbon nanotubes is often believed to require controlling of the nucleation stage. Yet, little is known about the microscopic mechanisms governing the nucleation from hydrocarbon molecules. Specifically, we address here the dehydrogenation of hydrocarbon molecules and the formation of all-carbon graphitic islands on metallic nanoclusters from hydrocarbon molecules under conditions typical for carbon nanotube growth. Employing reactive molecular dynamics simulations, we demonstrate for the first time that the formation of a graphitic network occurs through the intermediate formation of vertically oriented, not fully dehydrogenated graphitic islands. Upon dehydrogenation of these vertical graphenes, the islands curve over the surface, thereby forming a carbon network covering the nanoparticle. The results indicate that controlling the extent of dehydrogenation offers an additional parameter to control the nucleation of carbon nanotubes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000339861500103 |
Publication Date |
2014-05-27 |
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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 |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:117950 |
Serial |
2027 |
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Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
5 |
Issue |
2 |
Pages |
719-725 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000313426200036 |
Publication Date |
2012-11-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
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Call Number |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
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Permanent link to this record |
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Author |
Engelmann; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
6 |
Issue |
20 |
Pages |
11981-11987 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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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 |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:121106 |
Serial |
3637 |
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Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C. |
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Title |
How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
9 |
Issue |
9 |
Pages |
1653-1661 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials. |
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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 |
000395422800036 |
Publication Date |
2016-12-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations. |
Approved |
Most recent IF: 7.367 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140091 |
Serial |
4417 |
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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 |
Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Nanoscale Horizons |
Abbreviated Journal |
Nanoscale Horiz. |
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Volume |
4 |
Issue |
3 |
Pages |
674-682 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap. |
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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 |
000471816500011 |
Publication Date |
2019-01-02 |
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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 |
2055-6756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
1 |
Open Access |
Not_Open_Access: Available from 03.01.2020
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Notes |
Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159658 |
Serial |
5169 |
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Permanent link to this record |
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Author |
Lu, Y.; Liu, Y.-X.; He, L.; Wang, L.-Y.; Liu, X.-L.; Liu, J.-W.; Li, Y.-Z.; Tian, G.; Zhao, H.; Yang, X.-H.; Liu, J.; Janiak, C.; Lenaerts, S.; Yang, X.-Y.; Su, B.-L. |
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Title |
Interfacial co-existence of oxygen and titanium vacancies in nanostructured TiO₂ for enhancement of carrier transport |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
15 |
Pages |
8364-8370 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The interfacial co-existence of oxygen and metal vacancies in metal oxide semiconductors and their highly efficient carrier transport have rarely been reported. This work reports on the co-existence of oxygen and titanium vacancies at the interface between TiO2 and rGO via a simple two-step calcination treatment. Experimental measurements show that the oxygen and titanium vacancies are formed under 550 degrees C/Ar and 350 degrees C/air calcination conditions, respectively. These oxygen and titanium vacancies significantly enhance the transport of interfacial carriers, and thus greatly improve the photocurrent performances, the apparent quantum yield, and photocatalysis such as photocatalytic H-2 production from water-splitting, photocatalytic CO2 reduction and photo-electrochemical anticorrosion of metals. A new “interfacial co-existence of oxygen and titanium vacancies” phenomenon, and its characteristics and mechanism are proposed at the atomic-/nanoscale to clarify the generation of oxygen and titanium vacancies as well as the interfacial carrier transport. |
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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 |
000529201500029 |
Publication Date |
2020-02-26 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (51861135313, U1663225, U1662134, and 51472190), the International Science & Technology Cooperation Program of China (2015DFE52870), the Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52), the Fundamental Research Funds for the Central Universities (19lgpy113 and 19lgzd16), the Jilin Province Science and Technology Development Plan (20180101208JC) and the Hubei Provincial Natural Science Foundation of China (2016CFA033). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:169578 |
Serial |
6550 |
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Permanent link to this record |
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Author |
Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C. |
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Title |
Atomistic modelling of CVD synthesis of carbon nanotubes and graphene |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
5 |
Issue |
15 |
Pages |
6662-6676 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles. |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000321675600003 |
Publication Date |
2013-06-06 |
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Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
52 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
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Call Number |
UA @ lucian @ c:irua:109231 |
Serial |
200 |
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Permanent link to this record |
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Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
6 |
Issue |
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Pages |
11981-11987 |
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Keywords |
A1 Journal article; PLASMANT |
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Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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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 |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
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Permanent link to this record |