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Author Samani, M.K.; Ding, X.Z.; Khosravian, N.; Amin-Ahmadi, B.; Yi, Y.; Chen, G.; Neyts, E.C.; Bogaerts, A.; Tay, B.K. pdf  doi
openurl 
  Title Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc Type A1 Journal article
  Year (down) 2015 Publication Thin solid films : an international journal on the science and technology of thin and thick films Abbreviated Journal Thin Solid Films  
  Volume 578 Issue 578 Pages 133-138  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lausanne Editor  
  Language Wos 000351686500019 Publication Date 2015-02-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0040-6090; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.879 Times cited 41 Open Access  
  Notes Approved Most recent IF: 1.879; 2015 IF: 1.759  
  Call Number c:irua:125517 Serial 3626  
Permanent link to this record
 

 
Author Huygh, S.; Neyts, E.C. pdf  url
doi  openurl
  Title Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies Type A1 Journal article
  Year (down) 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 4908-4921  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000350840700052 Publication Date 2015-02-18  
  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 13 Open Access  
  Notes Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:124909 Serial 63  
Permanent link to this record
 

 
Author Ramakers, M.; Michielsen, I.; Aerts, R.; Meynen, V.; Bogaerts, A. pdf  url
doi  openurl
  Title Effect of argon or helium on the CO2 conversion in a dielectric barrier discharge Type A1 Journal article
  Year (down) 2015 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 12 Issue 12 Pages 755-763  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This paper demonstrates that the CO2 conversion in a dielectric barrier discharge rises drastically upon addition of Ar or He, and the effect is more pronounced for Ar than for He. The effective CO2 conversion, on the other hand, drops upon addition of Ar or He, which is logical due to the lower CO2 content in the gas mixture, and the same is true for the energy efficiency, because a considerable fraction of the energy is then consumed into ionization/excitation of Ar or He atoms. The higher absolute CO2 conversion upon addition of Ar or He can be explained by studying in detail the Lissajous plots and the current profiles. The breakdown voltage is lower in the CO2/Ar and CO2/He mixtures, and the discharge gap is more filled with plasma, which enhances the possibility for CO2 conversion. The rates of electron impact excitationdissociation of CO2, estimated from the electron densities and mean electron energies, are indeed higher in the CO2/Ar and (to a lower extent) in the CO2/He mixtures, compared to the pure CO2 plasma. Moreover, charge transfer between Ar+ or Ar2+ ions and CO2, followed by electron-ion dissociative recombination of the CO2+ ions, might also contribute to, or even be dominant for the CO2 dissociation. All these effects can explain the higher CO2 conversion, especially upon addition of Ar, but also upon addition of He.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000359672400007 Publication Date 2015-02-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 63 Open Access  
  Notes Approved Most recent IF: 2.846; 2015 IF: 2.453  
  Call Number c:irua:126822 Serial 799  
Permanent link to this record
 

 
Author Liu, Y.-X.; Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N. pdf  doi
openurl 
  Title Electromagnetic effects in high-frequency large-area capacitive discharges : a review Type A1 Journal article
  Year (down) 2015 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A  
  Volume 33 Issue 33 Pages 020801  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In traditional capacitively coupled plasmas, the discharge can be described by an electrostatic model, in which the Poisson equation is employed to determine the electrostatic electric field. However, current plasma reactors are much larger and driven at a much higher frequency. If the excitation wavelength k in the plasma becomes comparable to the electrode radius, and the plasma skin depth d becomes comparable to the electrode spacing, the electromagnetic (EM) effects will become significant and compromise the plasma uniformity. In this regime, capacitive discharges have to be described by an EM model, i.e., the full set of Maxwells equations should be solved to address the EM effects. This paper gives an overview of the theory, simulation and experiments that have recently been carried out to understand these effects, which cause major uniformity problems in plasma processing for microelectronics and flat panel display industries. Furthermore, some methods for improving the plasma uniformity are also described and compared.  
  Address  
  Corporate Author Thesis  
  Publisher A v s amer inst physics Place of Publication Melville Editor  
  Language Wos 000355739500007 Publication Date 2015-02-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0734-2101;1520-8559; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.374 Times cited 10 Open Access  
  Notes Approved Most recent IF: 1.374; 2015 IF: 2.322  
  Call Number c:irua:123541 Serial 903  
Permanent link to this record
 

 
Author Cambré, S.; Campo, J.; Beirnaert, C.; Verlackt, C.; Cool, P.; Wenseleers, W. pdf  doi
openurl 
  Title Asymmetric dyes align inside carbon nanotubes to yield a large nonlinear optical response Type A1 Journal article
  Year (down) 2015 Publication Nature nanotechnology Abbreviated Journal Nat Nanotechnol  
  Volume 10 Issue 10 Pages 248-252  
  Keywords A1 Journal article; Engineering sciences. Technology; Nanostructured and organic optical and electronic materials (NANOrOPT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Asymmetric dye molecules have unusual optical and electronic properties1, 2, 3. For instance, they show a strong second-order nonlinear optical (NLO) response that has attracted great interest for potential applications in electro-optic modulators for optical telecommunications and in wavelength conversion of lasers2, 3. However, the strong Coulombic interaction between the large dipole moments of these molecules favours a pairwise antiparallel alignment that cancels out the NLO response when incorporated into bulk materials. Here, we show that by including an elongated dipolar dye (p,p′-dimethylaminonitrostilbene, DANS, a prototypical asymmetric dye with a strong NLO response4) inside single-walled carbon nanotubes (SWCNTs)5, 6, an ideal head-to-tail alignment in which all electric dipoles point in the same sense is naturally created. We have applied this concept to synthesize solution-processible DANS-filled SWCNTs that show an extremely large total dipole moment and static hyperpolarizability (β0 = 9,800 × 10−30 e.s.u.), resulting from the coherent alignment of arrays of ∼70 DANS molecules.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000350799700016 Publication Date 2015-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1748-3387;1748-3395; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 38.986 Times cited 46 Open Access  
  Notes Approved Most recent IF: 38.986; 2015 IF: 34.048  
  Call Number c:irua:125405 Serial 158  
Permanent link to this record
 

 
Author Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A. url  doi
openurl 
  Title Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime Type A1 Journal article
  Year (down) 2015 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A  
  Volume 33 Issue 33 Pages 021310  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000355739500026 Publication Date 2015-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0734-2101;1520-8559; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.374 Times cited 3 Open Access  
  Notes Approved Most recent IF: 1.374; 2015 IF: 2.322  
  Call Number c:irua:122650 Serial 2107  
Permanent link to this record
 

 
Author Ozkan, A.; Dufour, T.; Arnoult, G.; De Keyzer, P.; Bogaerts, A.; Reniers, F. pdf  doi
openurl 
  Title CO2-CH4 conversion and syngas formation at atmospheric pressure using a multi-electrode dielectric barrier discharge Type A1 Journal article
  Year (down) 2015 Publication Journal of CO2 utilization Abbreviated Journal J Co2 Util  
  Volume 9 Issue 9 Pages 74-81  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The conversion of CO2 and CH4 into value-added chemicals is studied in a new geometry of a dielectric barrier discharge (DBD) with multi-electrodes, dedicated to the treatment of high gas flow rates. Gas chromatography is used to define the CO2 and CH4 conversion as well as the yields of the products of decomposition (CO, O2 and H2) and of recombination (C2H4, C2H6 and CH2O). The influence of three parameters is investigated on the conversion: the CO2 and CH4 flow rates, the plasma power and the nature of the carrier gas (argon or helium). The energy efficiency of the CO2 conversion is estimated and compared with those of similar atmospheric plasma sources. Our DBD reactor shows a good compromise between a good energy efficiency and the treatment of a large CO2 flow rate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000350088700010 Publication Date 2015-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.292 Times cited 57 Open Access  
  Notes Approved Most recent IF: 4.292; 2015 IF: 3.091  
  Call Number c:irua:123029 Serial 3522  
Permanent link to this record
 

 
Author Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G. pdf  url
doi  openurl
  Title Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis Type A1 Journal article
  Year (down) 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 24 Issue 24 Pages 025004  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately.  
  Address  
  Corporate Author Thesis  
  Publisher Institute of Physics Place of Publication Bristol Editor  
  Language Wos 000356816200008 Publication Date 2015-01-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252;1361-6595; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 11 Open Access  
  Notes Approved Most recent IF: 3.302; 2015 IF: 3.591  
  Call Number c:irua:123534 Serial 704  
Permanent link to this record
 

 
Author Aerts, R.; Somers, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study Type A1 Journal article
  Year (down) 2015 Publication Chemsuschem Abbreviated Journal Chemsuschem  
  Volume 8 Issue 8 Pages 702-716  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000349954400019 Publication Date 2015-01-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1864-5631; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.226 Times cited 131 Open Access  
  Notes Approved Most recent IF: 7.226; 2015 IF: 7.657  
  Call Number c:irua:123930 Serial 279  
Permanent link to this record
 

 
Author Dumpala, S.; Broderick, S.R.; Khalilov, U.; Neyts, E.C.; van Duin, A.C.T.; Provine, J.; Howe, R.T.; Rajan, K. url  doi
openurl 
  Title Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation Type A1 Journal article
  Year (down) 2015 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 106 Issue 106 Pages 011602  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000347976900008 Publication Date 2015-01-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951;1077-3118; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 19 Open Access  
  Notes Approved Most recent IF: 3.411; 2015 IF: 3.302  
  Call Number c:irua:122300 Serial 1679  
Permanent link to this record
 

 
Author Kozák, T.; Bogaerts, A. pdf  url
doi  openurl
  Title Evaluation of the energy efficiency of CO2 conversion in microwave discharges using a reaction kinetics model Type A1 Journal article
  Year (down) 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 24 Issue 24 Pages 015024  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We use a zero-dimensional reaction kinetics model to simulate CO2 conversion in microwave discharges where the excitation of the vibrational levels plays a significant role in the dissociation kinetics. The model includes a description of the CO2 vibrational kinetics, taking into account state-specific VT and VV relaxation reactions and the effect of vibrational excitation on other chemical reactions. The model is used to simulate a general tubular microwave reactor, where a stream of CO2 flows through a plasma column generated by microwave radiation. We study the effects of the internal plasma parameters, namely the reduced electric field, electron density and the total specific energy input, on the CO2 conversion and its energy efficiency. We report the highest energy efficiency (up to 30%) for a specific energy input in the range 0.41.0 eV/molecule and a reduced electric field in the range 50100 Td and for high values of the electron density (an ionization degree greater than 10−5). The energy efficiency is mainly limited by the VT relaxation which contributes dominantly to the vibrational energy losses and also contributes significantly to the heating of the reacting gas. The model analysis provides useful insight into the potential and limitations of CO2 conversion in microwave discharges.  
  Address  
  Corporate Author Thesis  
  Publisher Institute of Physics Place of Publication Bristol Editor  
  Language Wos 000348298200025 Publication Date 2014-12-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252;1361-6595; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 100 Open Access  
  Notes Approved Most recent IF: 3.302; 2015 IF: 3.591  
  Call Number c:irua:122243 Serial 1087  
Permanent link to this record
 

 
Author Kolev, S.; Bogaerts, A. pdf  url
doi  openurl
  Title A 2D model for a gliding arc discharge Type A1 Journal article
  Year (down) 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 24 Issue 24 Pages 015025  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this study we report on a 2D fluid model of a gliding arc discharge in argon. Despite the 3D nature of the discharge, 2D models are found to be capable of providing very useful information about the operation of the discharge. We employ two modelsan axisymmetric and a Cartesian one. We show that for the considered experiment and the conditions of a low current arc (around 30 mA) in argon, there is no significant heating of the cathode surface and the discharge is sustained by field electron emission from the cathode accompanied by the formation of a cathode spot. The obtained discharge power and voltage are relatively sensitive to the surface properties and particularly to the surface roughness, causing effectively an amplification of the normal electric field. The arc body and anode region are not influenced by this and depend mainly on the current value. The gliding of the arc is modelled by means of a 2D Cartesian model. The arcelectrode contact points are analysed and the gliding mechanism along the electrode surface is discussed. Following experimental observations, the cathode spot is simulated as jumping from one point to another. A complete arc cycle is modelled from initial ignition to arc decay. The results show that there is no interaction between the successive gliding arcs.  
  Address  
  Corporate Author Thesis  
  Publisher Institute of Physics Place of Publication Bristol Editor  
  Language Wos 000348298200026 Publication Date 2014-12-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252;1361-6595; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 34 Open Access  
  Notes Approved Most recent IF: 3.302; 2015 IF: 3.591  
  Call Number c:irua:122538 c:irua:122538 c:irua:122538 c:irua:122538 Serial 3  
Permanent link to this record
 

 
Author Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C. url  doi
openurl 
  Title How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations Type A1 Journal article
  Year (down) 2015 Publication Biointerphases Abbreviated Journal Biointerphases  
  Volume 10 Issue 10 Pages 029501  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000357195600019 Publication Date 2014-12-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1934-8630;1559-4106; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.603 Times cited 10 Open Access  
  Notes Approved Most recent IF: 2.603; 2015 IF: 3.374  
  Call Number c:irua:121371 Serial 1492  
Permanent link to this record
 

 
Author Gul, B.; Tinck, S.; De Schepper, P.; Aman-ur-Rehman; Bogaerts, A. pdf  url
doi  openurl
  Title Numerical investigation of HBr/He transformer coupled plasmas used for silicon etching Type A1 Journal article
  Year (down) 2015 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 48 Issue 48 Pages 025202  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A two-dimensional hybrid Monte Carlofluid model is applied to study HBr/He inductively coupled plasmas used for etching of Si. Complete sets of gas-phase and surface reactions are presented and the effects of the gas mixing ratio on the plasma characteristics and on the etch rates are discussed. A comparison with experimentally measured etch rates is made to validate the modelling results. The etch rate in the HBr plasma is found to be quite low under the investigated conditions compared to typical etch rates of Si with F- or Cl-containing gases. This allows for a higher control and fine-tuning of the etch rate when creating ultra-small features. Our calculations predict a higher electron temperature at higher He fraction, because the electrons do not lose their energy so efficiently in vibrational and rotational excitations. As a consequence, electron impact ionization and dissociation become more important, yielding higher densities of ions, electrons and H atoms. This results in more pronounced sputtering of the surface. Nevertheless, the overall etch rate decreases upon increasing He fraction, suggesting that chemical etching is still the determining factor for the overall etch rate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000347980100011 Publication Date 2014-12-10  
  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 7 Open Access  
  Notes Approved Most recent IF: 2.588; 2015 IF: 2.721  
  Call Number c:irua:121335 Serial 2394  
Permanent link to this record
 

 
Author Sankaran, K.; Clima, S.; Mees, M.; Pourtois, G. url  doi
openurl 
  Title Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations Type A1 Journal article
  Year (down) 2015 Publication ECS journal of solid state science and technology Abbreviated Journal Ecs J Solid State Sc  
  Volume 4 Issue 4 Pages N3127-N3133  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Electrochemical society Place of Publication Pennington (N.J.) Editor  
  Language Wos 000349547900018 Publication Date 2014-11-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2162-8769;2162-8777; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.787 Times cited 19 Open Access  
  Notes Approved Most recent IF: 1.787; 2015 IF: 1.558  
  Call Number c:irua:125296 Serial 1150  
Permanent link to this record
 

 
Author Yusupov, M.; Neyts, E.C.; Verlackt, C.C.; Khalilov, U.; van Duin, A.C.T.; Bogaerts, A. pdf  url
doi  openurl
  Title Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study Type A1 Journal article
  Year (down) 2015 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 12 Issue 12 Pages 162-171  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000350275400005 Publication Date 2014-09-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 18 Open Access  
  Notes Approved Most recent IF: 2.846; 2015 IF: 2.453  
  Call Number c:irua:123540 Serial 1589  
Permanent link to this record
 

 
Author Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A. pdf  url
doi  openurl
  Title Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge Type A1 Journal article
  Year (down) 2015 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P  
  Volume 35 Issue 35 Pages 217-230  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos 000347285800014 Publication Date 2014-09-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0272-4324;1572-8986; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.355 Times cited 9 Open Access  
  Notes Approved Most recent IF: 2.355; 2015 IF: 2.056  
  Call Number c:irua:118882 Serial 2108  
Permanent link to this record
 

 
Author Xie, L.; Brault, P.; Coutanceau, C.; Bauchire, J.-M.; Caillard, A.; Baranton, S.; Berndt, J.; Neyts, E.C. pdf  doi
openurl 
  Title Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study Type A1 Journal article
  Year (down) 2015 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ  
  Volume 162 Issue 162 Pages 21-26  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Amorphous platinum clusters supported on porous carbon have been envisaged for high-performance fuel cell electrodes. For this application, it is crucial to control the morphology of the Pt layer and the Ptsubstrate interaction to maximize activity and stability. We thus investigate the morphology evolution during Pt cluster growth on a porous carbon substrate employing atomic scale molecular dynamics simulations. The simulations are based on the Pt-C interaction potential using parameters derived from density functional theory and are found to yield a Pt cluster morphology similar to that observed in low loaded fuel cell electrodes prepared by plasma sputtering. Moreover, the simulations show amorphous Pt cluster growth in agreement with X-ray diffraction and transmission electron microscopy experiments on high performance low Pt content (10 μgPt cm−2) loaded fuel cell electrodes and provide a fundamental insight in the cluster growth mechanism.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000343686900003 Publication Date 2014-06-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0926-3373; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.446 Times cited 20 Open Access  
  Notes Approved Most recent IF: 9.446; 2015 IF: 7.435  
  Call Number c:irua:117949 Serial 874  
Permanent link to this record
 

 
Author Somers, W. openurl 
  Title Atomic scale simulations of the interactions of plasma species on nickel catalyst surfaces Type Doctoral thesis
  Year (down) 2015 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Antwerpen Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:127915 Serial 4142  
Permanent link to this record
 

 
Author Bogaerts, A.; Berthelot, A.; Heijkers, S.; Kozák, T. pdf  isbn
openurl 
  Title Computer modeling of a microwave discharge used for CO2 splitting Type P2 Proceeding
  Year (down) 2015 Publication Abbreviated Journal  
  Volume Issue Pages 41-50  
  Keywords P2 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher UCO Press Place of Publication Cordoba Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN 978-84-9927-187-3 Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:135096 Serial 4154  
Permanent link to this record
 

 
Author Berthelot, A.; Kolev, S.; Bogaerts, A. pdf  isbn
openurl 
  Title Different pressure regimes of a surface-wave discharge in argon : a modelling investigation Type P2 Proceeding
  Year (down) 2015 Publication Abbreviated Journal  
  Volume Issue Pages 57-62  
  Keywords P2 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher UCO Press Place of Publication Cordoba Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN 978-84-9927-187-3 Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:135094 Serial 4160  
Permanent link to this record
 

 
Author Bal, K.M.; Neyts, E.C. url  doi
openurl 
  Title On the time scale associated with Monte Carlo simulations Type A1 Journal article
  Year (down) 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.  
  Address  
  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 Tinck, S.; Neyts, E.C.; Bogaerts, A. url  doi
openurl 
  Title Fluorinesilicon surface reactions during cryogenic and near room temperature etching Type A1 Journal article
  Year (down) 2014 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 118 Issue 51 Pages 30315-30324  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000347360200101 Publication Date 2014-11-25  
  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 11 Open Access  
  Notes Approved Most recent IF: 4.536; 2014 IF: 4.772  
  Call Number UA @ lucian @ c:irua:122957 Serial 1239  
Permanent link to this record
 

 
Author Jiang, W.; Zhang, Y.; Bogaerts, A. url  doi
openurl 
  Title Numerical characterization of local electrical breakdown in sub-micrometer metallized film capacitors Type A1 Journal article
  Year (down) 2014 Publication New journal of physics Abbreviated Journal New J Phys  
  Volume 16 Issue Pages 113036  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In metallized film capacitors, there exists an air gap of about 0.2 μm between the films, with a pressure ranging generally from 130 atm. Because of the created potential difference between the two films, a microdischarge is formed in this gap. In this paper, we use an implicit particle-in-cell Monte Carlo collision simulation method to study the discharge properties in this direct-current microdischarge with 0.2 μm gap in a range of different voltages and pressures. The discharge process is significantly different from a conventional high pressure discharge. Indeed, the high electric field due to the small gap sustains the discharge by field emission. At low applied voltage (~15 V), only the electrons are generated by field emission, while both electrons and ions are generated as a stable glow discharge at medium applied voltage (~50 V). At still higher applied voltage (~100 V), the number of electrons and ions rapidly multiplies, the electric field reverses, and the discharge changes from a glow to an arc regime.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000346763400006 Publication Date 2014-11-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.786 Times cited Open Access  
  Notes Approved Most recent IF: 3.786; 2014 IF: 3.558  
  Call Number UA @ lucian @ c:irua:120455 Serial 2393  
Permanent link to this record
 

 
Author Zhang, Y.; Jiang, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Kinetic simulation of direct-current driven microdischarges in argon at atmospheric pressure Type A1 Journal article
  Year (down) 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 47 Issue 43 Pages 435201  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A one-dimensional, implicit particle-in-cell Monte Carlo collision model is used to simulate the plasma kinetic properties at a steady state in a parallel-plate direct current argon glow microdischarge under various operating conditions, such as driving voltage (301000 V) and gap size (101000 µm) at atmospheric pressure. First, a comparison between rf and dc modes is shown for the same pressure, driving voltage and gap spacing. Furthermore, the effect of gap size scaling (in the range of 101000 µm) on the breakdown voltage, peak electron density and peak electron current density at the breakdown voltage is examined. The breakdown voltage is lower than 150 V in all gaps considered. The microdischarge is found to have a neutral bulk plasma region and a cathode sheath region with size varying with the applied voltage and the discharge gap. In our calculations, the electron and ion densities are of the order of 10181023 m−3, which is in the glow discharge limit, as the ionization degree is lower than 1% . The electron energy distribution function shows a two-energy group distribution at a gap of 10 µm and a three-energy group distribution at larger gaps such as 200 µm and 1000 µm, emphasizing the importance of the gap spacing in dc microdischarges.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000343150500011 Publication Date 2014-10-03  
  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 10 Open Access  
  Notes Approved Most recent IF: 2.588; 2014 IF: 2.721  
  Call Number UA @ lucian @ c:irua:119152 Serial 1759  
Permanent link to this record
 

 
Author Bogaerts, A.; Yusupov, M.; Van der Paal, J.; Verlackt, C.C.W.; Neyts, E.C. pdf  doi
openurl 
  Title Reactive molecular dynamics simulations for a better insight in plasma medicine Type A1 Journal article
  Year (down) 2014 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 11 Issue 12 Pages 1156-1168  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000346034700007 Publication Date 2014-09-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850; ISBN 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  
  Call Number UA @ lucian @ c:irua:121269 Serial 2822  
Permanent link to this record
 

 
Author van den Broek, B.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. doi  openurl
  Title Current-voltage characteristics of armchair Sn nanoribbons Type A1 Journal article
  Year (down) 2014 Publication Physica status solidi: rapid research letters Abbreviated Journal Phys Status Solidi-R  
  Volume 8 Issue 11 Pages 931-934  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Two-dimensional group-IV lattices silicene and germanene are known to share many of graphene's remarkable mechanical and electronic properties. Due to the out-of-plane buckling of the former materials, there are more means of electronic funtionalization, e.g. by applying uniaxial strain or an out-of-plane electric field. We consider monolayer hexagonal Sn (stanene) as an ideal candidate to feasibly implement and exploit graphene physics for nanoelectronic applications: with increased out-of-plane buckling and sizable spin-orbit coupling it lends itself to improved Dirac cone engineering. We investigate the ballistic charge transport regime of armchair Sn nanoribbons, classified according to the ribbon width W = {3m – 1, 3m, 3m + 1} with integer m. We study transport through (non-magnetic) armchair ribbons using a combination of density functional theory and non-equilibrium Green's functions. Sn ribbons have earlier current onsets and carry currents 20% larger than C/Si/Ge-nanoribbons as the contact resistance of these ribbons is found to be comparable. ((c) 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos 000345274300009 Publication Date 2014-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6254; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.032 Times cited 9 Open Access  
  Notes Approved Most recent IF: 3.032; 2014 IF: 2.142  
  Call Number UA @ lucian @ c:irua:122148 Serial 594  
Permanent link to this record
 

 
Author Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. pdf  url
doi  openurl
  Title Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide Type A1 Journal article
  Year (down) 2014 Publication Computational materials science Abbreviated Journal Comp Mater Sci  
  Volume 95 Issue Pages 579-591  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000343781700077 Publication Date 2014-09-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0927-0256; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.292 Times cited 15 Open Access  
  Notes Approved Most recent IF: 2.292; 2014 IF: 2.131  
  Call Number UA @ lucian @ c:irua:119409 Serial 682  
Permanent link to this record
 

 
Author van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. pdf  doi
openurl 
  Title Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization Type A1 Journal article
  Year (down) 2014 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 1 Issue Pages 021004  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters.  
  Address  
  Corporate Author Thesis  
  Publisher IOP Publishing Place of Publication Bristol Editor  
  Language Wos 000353650400004 Publication Date 2014-08-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 58 Open Access  
  Notes Approved Most recent IF: 6.937; 2014 IF: NA  
  Call Number UA @ lucian @ c:irua:134432 Serial 4530  
Permanent link to this record
 

 
Author Aerts, R.; Snoeckx, R.; Bogaerts, A. pdf  doi
openurl 
  Title In-situ chemical trapping of oxygen in the splitting of carbon dioxide by plasma Type A1 Journal article
  Year (down) 2014 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 11 Issue 10 Pages 985-992  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Weinheim Editor  
  Language Wos 000344180900008 Publication Date 2014-08-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.846 Times cited 29 Open Access  
  Notes Approved Most recent IF: 2.846; 2014 IF: 2.453  
  Call Number UA @ lucian @ c:irua:118302 Serial 1575  
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