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Records |
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Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
|
Title |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
Volume |
5 |
Issue |
2 |
Pages |
719-725 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
7.367 |
Times cited |
17 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
|
Call Number |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
Permanent link to this record |
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|
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Author |
Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
Volume |
47 |
Issue |
2 |
Pages |
025205-25209 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular. |
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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 |
London |
Editor |
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Language |
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Wos |
000329108000013 |
Publication Date |
2013-12-13 |
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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 |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.588 |
Times cited |
51 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
Call Number |
UA @ lucian @ c:irua:112286 |
Serial |
2823 |
Permanent link to this record |
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Author |
Bogaerts, A.; Yusupov, M.; Van der Paal, J.; Verlackt, C.C.W.; Neyts, E.C. |
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Title |
Reactive molecular dynamics simulations for a better insight in plasma medicine |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
Volume |
11 |
Issue |
12 |
Pages |
1156-1168 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this review paper, we present several examples of reactive molecular dynamics simulations, which contribute to a better understanding of the underlying mechanisms in plasma medicine on the atomic scale. This includes the interaction of important reactive oxygen plasma species with the outer cell wall of both gram-positive and gram-negative bacteria, and with lipids present in human skin. Moreover, as most biomolecules are surrounded by a liquid biofilm, the behavior of these plasma species in a liquid (water) layer is presented as well. Finally, a perspective for future atomic scale modeling studies is given, in the field of plasma medicine in general, and for cancer treatment in particular. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000346034700007 |
Publication Date |
2014-09-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
|
ISSN |
1612-8850; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.846 |
Times cited |
22 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2014 IF: 2.453 |
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Call Number |
UA @ lucian @ c:irua:121269 |
Serial |
2822 |
Permanent link to this record |
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Author |
Neyts, E.; Tacq, M.; Bogaerts, A. |
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Title |
Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
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Volume |
15 |
Issue |
10 |
Pages |
1663-1676 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000241224000026 |
Publication Date |
2006-03-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
|
ISSN |
0925-9635; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.561 |
Times cited |
18 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
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Call Number |
UA @ lucian @ c:irua:59634 |
Serial |
2819 |
Permanent link to this record |
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Author |
Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. |
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Title |
Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
Volume |
86 |
Issue |
|
Pages |
12020-12020,15 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000256282900020 |
Publication Date |
2007-11-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1742-6596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
22 |
Open Access |
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|
Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:65692 |
Serial |
2817 |
Permanent link to this record |
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Author |
Nozaki, T.; Neyts, E.C.; Sankaran, M.; Ostrikov, K.(K.); Liu, C.-J. |
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Title |
Plasmas for enhanced catalytic processes (ISPCEM 2014) |
Type |
Editorial |
|
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
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Volume |
256 |
Issue |
256 |
Pages |
1-2 |
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Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000360085300001 |
Publication Date |
2015-08-21 |
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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 |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.636 |
Times cited |
2 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
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Call Number |
c:irua:127407 |
Serial |
2641 |
Permanent link to this record |
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Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
116 |
Issue |
39 |
Pages |
20958-20965 |
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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 adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000309375700040 |
Publication Date |
2012-09-10 |
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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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
37 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
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Call Number |
UA @ lucian @ c:irua:101522 |
Serial |
2640 |
Permanent link to this record |
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Author |
Ostrikov, K.; Neyts, E.C.; Meyyappan, M. |
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Title |
Plasma nanoscience : from nano-solids in plasmas to nano-plasmas in solids |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Advances in physics |
Abbreviated Journal |
Adv Phys |
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Volume |
62 |
Issue |
2 |
Pages |
113-224 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The unique plasma-specific features and physical phenomena in the organization of nanoscale soild-state systems in a broad range of elemental composition, structure, and dimensionality are critically reviewed. These effects lead to the possibility to localize and control energy and matter at nanoscales and to produce self-organized nano-solids with highly unusual and superior properties. A unifying conceptual framework based on the control of production, transport, and self-organization of precursor species is introduced and a variety of plasma-specific non-equilibrium and kinetics-driven phenomena across the many temporal and spatial scales is explained. When the plasma is localized to micrometer and nanometer dimensions, new emergent phenomena arise. The examples range from semiconducting quantum dots and nanowires, chirality control of single-walled carbon nanotubes, ultra-fine manipulation of graphenes, nano-diamond, and organic matter to nano-plasma effects and nano-plasmas of different states of matter. |
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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 |
London |
Editor |
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Language |
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Wos |
000320913600001 |
Publication Date |
2013-06-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0001-8732;1460-6976; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
21.818 |
Times cited |
380 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 21.818; 2013 IF: 18.062 |
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Call Number |
UA @ lucian @ c:irua:108723 |
Serial |
2639 |
Permanent link to this record |
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Author |
Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
Volume |
117 |
Issue |
11 |
Pages |
5993-5998 |
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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 |
Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000316773000056 |
Publication Date |
2013-02-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
59 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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Call Number |
UA @ lucian @ c:irua:107154 |
Serial |
2636 |
Permanent link to this record |
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Author |
Shariat, M.; Hosseini, S.I.; Shokri, B.; Neyts, E.C. |
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Title |
Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
Volume |
65 |
Issue |
|
Pages |
269-276 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Low-temperature growth of carbon nanotubes (CNTs) has been claimed to provide a route towards chiral-selective growth, enabling a host of applications. In this contribution, we employ reactive molecular dynamics simulations to demonstrate how plasma-based deposition allows such low-temperature growth. We first show how ion bombardment during the growth affects the carbon dissolution and precipitation process. We then continue to demonstrate how a narrow ion energy window allows CNT growth at 500 K. Finally, we also show how CNTs in contrast cannot be grown in thermal CVD at this low temperature, but only at high temperature, in agreement with experimental data. (C) 2013 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000326773200031 |
Publication Date |
2013-08-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.337 |
Times cited |
21 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2013 IF: 6.160 |
|
Call Number |
UA @ lucian @ c:irua:112697 |
Serial |
2635 |
Permanent link to this record |
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Author |
Neyts, E.; Yan, M.; Bogaerts, A.; Gijbels, R. |
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Title |
PIC-MC simulation of an RF capacitively coupled Ar/H2 discharge |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Nuclear instruments and methods in physics research: B |
Abbreviated Journal |
Nucl Instrum Meth B |
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Volume |
202 |
Issue |
|
Pages |
300-304 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000182122500048 |
Publication Date |
2003-03-26 |
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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 |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.109 |
Times cited |
8 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.109; 2003 IF: 1.041 |
|
Call Number |
UA @ lucian @ c:irua:44015 |
Serial |
2620 |
Permanent link to this record |
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Author |
Neyts, E.C. |
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Title |
PECVD growth of carbon nanotubes : from experiment to simulation |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of vacuum science and technology: B: micro-electronics processing and phenomena |
Abbreviated Journal |
|
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Volume |
30 |
Issue |
3 |
Pages |
030803-030803,17 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Nanostructured carbon materials show a tremendous variety in atomic structure, morphology, properties, and applications. As all properties are ultimately determined by the structure of the material, a thorough understanding of the growth mechanisms that give rise to the particular structure is critical. On many occasions, it has been shown that plasma enhanced growth can be strongly beneficial. This review will describe the authors current understanding of plasma enhanced growth of carbon nanotubes, the prototypical example of nanostructured carbon materials, as obtained from experiments, simulations, and modeling. Specific emphasis is put on where experiments and computational approaches correspond, and where they differ. Also, the current status on simulating PECVD growth of some other carbon nanomaterials is reviewed, including amorphous carbon, graphene, and metallofullerenes. Finally, computational challenges with respect to the simulation of PECVD growth are identified. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000305042000010 |
Publication Date |
2012-04-16 |
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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 |
|
|
ISSN |
2166-2746; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
42 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:97166 |
Serial |
2570 |
Permanent link to this record |
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Author |
Neyts, E.; Yan, M.; Bogaerts, A.; Gijbels, R. |
|
Title |
Particle-in-cell/Monte Carlo simulations of a low-pressure capacitively coupled radio-frequency discharge: effect of adding H2 to an Ar discharge |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
Volume |
93 |
Issue |
|
Pages |
5025-5033 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
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Language |
|
Wos |
000182296700010 |
Publication Date |
2003-04-17 |
|
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.068 |
Times cited |
15 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2003 IF: 2.171 |
|
Call Number |
UA @ lucian @ c:irua:44012 |
Serial |
2562 |
Permanent link to this record |
|
|
|
|
Author |
Bal, K.M.; Neyts, E.C. |
|
Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
Volume |
141 |
Issue |
20 |
Pages |
204104 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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Address |
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
Language |
|
Wos |
000345641400005 |
Publication Date |
2014-11-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
|
Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
|
Title |
On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
Volume |
116 |
Issue |
41 |
Pages |
21856-21863 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation. |
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Address |
|
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000309902100026 |
Publication Date |
2012-09-26 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
27 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
|
Call Number |
UA @ lucian @ c:irua:102167 |
Serial |
2458 |
Permanent link to this record |
|
|
|
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
Title |
On the reaction behaviour of hydrocarbon species at diamond (1 0 0) and (1 1 1) surfaces: a molecular dynamics investigation |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
Volume |
41 |
Issue |
|
Pages |
032006,1-3 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000253177800006 |
Publication Date |
2008-01-09 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.588 |
Times cited |
17 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2008 IF: 2.104 |
|
Call Number |
UA @ lucian @ c:irua:66107 |
Serial |
2449 |
Permanent link to this record |
|
|
|
|
Author |
Shariat, M.; Shokri, B.; Neyts, E.C. |
|
Title |
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
Volume |
590 |
Issue |
|
Pages |
131-135 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. |
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Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000327721000024 |
Publication Date |
2013-10-27 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.815 |
Times cited |
14 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.815; 2013 IF: 1.991 |
|
Call Number |
UA @ lucian @ c:irua:112775 |
Serial |
2439 |
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
|
Title |
Numerical study of the size-dependent melting mechanisms of nickel nanoclusters |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
Volume |
113 |
Issue |
7 |
Pages |
2771-2776 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2009 IF: 4.224 |
|
Call Number |
UA @ lucian @ c:irua:76495 |
Serial |
2410 |
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Eckert, M.; Mao, M.; Bogaerts, A. |
|
Title |
Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Plasma physics and controlled fusion |
Abbreviated Journal |
Plasma Phys Contr F |
|
Volume |
51 |
Issue |
|
Pages |
124034,1-124034,8 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
This paper outlines two different numerical simulation approaches, carried out by our group, used for describing hydrocarbon plasmas in their applications for either nanoparticle formation in the plasma or the growth of nanostructured thin films, such as nanocrystalline diamond (NCD). A plasma model based on the fluid approach is utilized to study the initial mechanisms giving rise to nanoparticle formation in an acetylene plasma. The growth of NCD is investigated by molecular dynamics simulations, describing the interaction of the hydrocarbon species with a substrate. |
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Address |
|
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Corporate Author |
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Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
000271940800045 |
Publication Date |
2009-11-12 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0741-3335;1361-6587; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.392 |
Times cited |
2 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.392; 2009 IF: 2.409 |
|
Call Number |
UA @ lucian @ c:irua:79132 |
Serial |
2405 |
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Herrebout, D.; Kolev, I.; Madani, M.; Neyts, E. |
|
Title |
Numerical modeling for a better understanding of gas discharge plasmas |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
High temperature material processes |
Abbreviated Journal |
High Temp Mater P-Us |
|
Volume |
9 |
Issue |
3 |
Pages |
321-344 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000231634100001 |
Publication Date |
2005-10-07 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1093-3611; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:55832 |
Serial |
2398 |
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. |
|
Title |
New mechanism for oxidation of native silicon oxide |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
Volume |
117 |
Issue |
19 |
Pages |
9819-9825 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure. |
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Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
Language |
|
Wos |
000319649100032 |
Publication Date |
2013-04-23 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
24 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
Call Number |
UA @ lucian @ c:irua:107989 |
Serial |
2321 |
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Ostrikov, K.(K.) |
|
Title |
Nanoscale thermodynamic aspects of plasma catalysis |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
Volume |
256 |
Issue |
256 |
Pages |
23-28 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Plasma catalysis continues to gain increasing scientific interest, both in established fields like toxic waste abatement and emerging fields like greenhouse gas conversion into value-added chemicals. Attention is typically focused on the obtained conversion process selectivity, rates and energy efficiency. Much less attention is usually paid to the underlying mechanistic aspects of the processes that occur. In this contribution, we critically examine a number of fundamentally important nanoscale thermodynamic aspects of plasma catalysis, which are very relevant to these processes but so far have been overlooked or insufficiently covered in the plasma catalysis literature. |
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Address |
|
|
Corporate Author |
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Thesis |
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|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000360085300004 |
Publication Date |
2015-03-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.636 |
Times cited |
14 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
|
Call Number |
c:irua:127409 |
Serial |
2274 |
Permanent link to this record |
|
|
|
|
Author |
Liu, Y.H.; Neyts, E.; Bogaerts, A. |
|
Title |
Monte Carlo method for simulations of adsorbed atom diffusion on a surface |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
Volume |
15 |
Issue |
10 |
Pages |
1629-1635 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000241224000021 |
Publication Date |
2006-03-01 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.561 |
Times cited |
5 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
|
Call Number |
UA @ lucian @ c:irua:59633 |
Serial |
2196 |
Permanent link to this record |
|
|
|
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
Title |
Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
|
Volume |
14 |
Issue |
7/8 |
Pages |
213-223 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
Language |
|
Wos |
000259302700008 |
Publication Date |
2008-08-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.333 |
Times cited |
25 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.333; 2008 IF: 1.483 |
|
Call Number |
UA @ lucian @ c:irua:70001 |
Serial |
2177 |
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Eckert, M.; Bogaerts, A. |
|
Title |
Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar+ ion kinetic energy |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
|
Volume |
13 |
Issue |
6/7 |
Pages |
312-318 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
Language |
|
Wos |
000248381800007 |
Publication Date |
2007-07-10 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.333 |
Times cited |
14 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.333; 2007 IF: 1.936 |
|
Call Number |
UA @ lucian @ c:irua:64532 |
Serial |
2176 |
Permanent link to this record |
|
|
|
|
Author |
Gou, F.; Neyts, E.; Eckert, M.; Tinck, S.; Bogaerts, A. |
|
Title |
Molecular dynamics simulations of Cl+ etching on a Si(100) surface |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
Volume |
107 |
Issue |
11 |
Pages |
113305,1-113305,6 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Molecular dynamics simulations using improved TersoffBrenner potential parameters were performed to investigate Cl+ etching of a {2×1} reconstructed Si(100) surface. Steady-state Si etching accompanying the Cl coverage of the surface is observed. Furthermore, a steady-state chlorinated reaction layer is formed. The thickness of this reaction layer is found to increase with increasing energy. The stoichiometry of SiClx species in the reaction layer is found to be SiCl:SiCl2:SiCl3 = 1.0:0.14:0.008 at 50 eV. These results are in excellent agreement with available experimental data. While elemental Si products are created by physical sputtering, most SiClx (0<x<4) etch products are produced by chemical-enhanced physical sputtering. |
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Address |
|
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Corporate Author |
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Thesis |
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|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
Language |
|
Wos |
000278907100018 |
Publication Date |
2010-06-04 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.068 |
Times cited |
15 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2010 IF: 2.079 |
|
Call Number |
UA @ lucian @ c:irua:82663 |
Serial |
2175 |
Permanent link to this record |
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|
|
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Author |
Brault, P.; Neyts, E.C. |
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Title |
Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
Volume |
256 |
Issue |
256 |
Pages |
3-12 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
|
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Language |
|
Wos |
000360085300002 |
Publication Date |
2015-02-28 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.636 |
Times cited |
18 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2015 IF: 3.893 |
|
Call Number |
c:irua:127408 |
Serial |
2174 |
Permanent link to this record |
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|
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Author |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M. |
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Title |
Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
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Volume |
13 |
Issue |
|
Pages |
1873-1881 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
|
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Language |
|
Wos |
000223883400021 |
Publication Date |
2004-07-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.561 |
Times cited |
53 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.561; 2004 IF: 1.670 |
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Call Number |
UA @ lucian @ c:irua:48276 |
Serial |
2173 |
Permanent link to this record |
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Author |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M. |
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Title |
Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
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Volume |
228 |
Issue |
|
Pages |
315-318 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
|
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Language |
|
Wos |
000226669800052 |
Publication Date |
2004-12-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0168-583X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.109 |
Times cited |
19 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.109; 2005 IF: 1.181 |
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Call Number |
UA @ lucian @ c:irua:49873 |
Serial |
2172 |
Permanent link to this record |
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Author |
Neyts, E.C.; Bogaerts, A. |
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Title |
Modeling the growth of SWNTs and graphene on the atomic scale |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
ECS transactions |
Abbreviated Journal |
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|
Volume |
45 |
Issue |
4 |
Pages |
73-78 |
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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 possibility of application of nanomaterials is determined by our ability to control the properties of the materials, which are ultimately determined by their structure and hence their growth processes. We employ hybrid molecular dynamics / Monte Carlo (MD/MC) simulations to explore the growth of SWNTs and graphene on nickel as a catalyst, with the specific goal of unraveling the growth mechanisms. While the general observations are in agreement with the literature, we find a number of interesting phenomena to be operative which are crucial for the growth, and which are not accessible by MD simulations alone due to the associated time scale. Specifically, we observe metal mediated healing and restructuring processes to take place, reorganizing the carbon network during the initial nucleation step. In the case of carbon nanotube growth, this leads to the growth of tubes with a determinable chirality. In the case of graphene formation, we find that graphene is only formed at temperatures above 700 K. These results are of importance for understanding the growth mechanisms of these carbon nanomaterials on the fundamental level. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Electrochemical Society |
Place of Publication |
Pennington |
Editor |
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Language |
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Wos |
000316890000008 |
Publication Date |
2012-04-27 |
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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 |
1938-6737;1938-5862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
2 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:108535 |
Serial |
2144 |
Permanent link to this record |