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Author (up) Neyts, E.C.
Title Plasma-Surface Interactions in Plasma Catalysis Type A1 Journal article
Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 36 Issue 36 Pages 185-212
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000370720800011 Publication Date 2015-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.355 Times cited 66 Open Access
Notes The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. Approved Most recent IF: 2.355
Call Number c:irua:130742 Serial 4004
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Author (up) Neyts, E.C.
Title The role of ions in plasma catalytic carbon nanotube growth : a review Type A1 Journal article
Year 2015 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 9 Issue 9 Pages 154-162
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000360319600003 Publication Date 2015-06-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited 8 Open Access
Notes Approved Most recent IF: 1.712; 2015 IF: NA
Call Number UA @ lucian @ c:irua:127815 Serial 4239
Permanent link to this record
 
 
Author (up) Neyts, E.C.
Title Atomistic simulations of plasma catalytic processes Type A1 Journal article
Year 2018 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 12 Issue 1 Pages 145-154
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000425156500017 Publication Date 2017-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number UA @ lucian @ c:irua:149233 Serial 4927
Permanent link to this record
 
 
Author (up) Neyts, E.C.
Title Special Issue on future directions in plasma nanoscience Type Editorial
Year 2019 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 13 Issue 2 Pages 199-200
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468848400001 Publication Date 2019-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number UA @ admin @ c:irua:160277 Serial 5280
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Author (up) Neyts, E.C.; Bogaerts, A.
Title Combining molecular dynamics with Monte Carlo simulations : implementations and applications Type A1 Journal article
Year 2013 Publication Theoretical chemistry accounts : theory, computation, and modeling Abbreviated Journal Theor Chem Acc
Volume 132 Issue 2 Pages 1320-12
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000318294700010 Publication Date 2012-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1432-881X;1432-2234; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.89 Times cited 27 Open Access
Notes Approved Most recent IF: 1.89; 2013 IF: 2.143
Call Number UA @ lucian @ c:irua:104725 Serial 404
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Author (up) 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.
Address
Corporate Author Thesis
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
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Author (up) Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
Title Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation Type A1 Journal article
Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 115 Issue 15 Pages 4818-4823
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000288401200060 Publication Date 2011-03-02
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 28 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:89858 Serial 1543
Permanent link to this record
 
 
Author (up) Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A.
Title Plasma Catalysis: Synergistic Effects at the Nanoscale Type A1 Journal article
Year 2015 Publication Chemical reviews Abbreviated Journal Chem Rev
Volume 115 Issue 115 Pages 13408-13446
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application.
Address Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000367563000006 Publication Date 2015-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2665 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 47.928 Times cited 204 Open Access
Notes ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. Approved Most recent IF: 47.928; 2015 IF: 46.568
Call Number c:irua:130001 Serial 3993
Permanent link to this record
 
 
Author (up) Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G.
Title Establishing uniform acceptance in force biased Monte Carlo simulations Type A1 Journal article
Year 2012 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput
Volume 8 Issue 6 Pages 1865-1869
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000305092400002 Publication Date 2012-05-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9618;1549-9626; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited 20 Open Access
Notes Approved Most recent IF: 5.245; 2012 IF: 5.389
Call Number UA @ lucian @ c:irua:99090 Serial 1082
Permanent link to this record
 
 
Author (up) Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
Title Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study Type A1 Journal article
Year 2011 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 133 Issue 43 Pages 17225-17231
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000297380900026 Publication Date 2011-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 116 Open Access
Notes Approved Most recent IF: 13.858; 2011 IF: 9.907
Call Number UA @ lucian @ c:irua:92043 Serial 309
Permanent link to this record
 
 
Author (up) Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
Title Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field Type A1 Journal article
Year 2012 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 134 Issue 2 Pages 1256-1260
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000301084300086 Publication Date 2011-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 56 Open Access
Notes Approved Most recent IF: 13.858; 2012 IF: 10.677
Call Number UA @ lucian @ c:irua:97163 Serial 1673
Permanent link to this record
 
 
Author (up) Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N.
Title Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001) Type A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages 9845-9850
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000354339000020 Publication Date 2015-04-15
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 3 Open Access
Notes ; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ; Approved Most recent IF: 4.536; 2015 IF: 4.772
Call Number c:irua:126370 Serial 2947
Permanent link to this record
 
 
Author (up) Nikolaev, A.V.; Lamoen, D.; Partoens, B.
Title Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions Type A1 Journal article
Year 2016 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 145 Issue 145 Pages 014101
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000379584700003 Publication Date 2016-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 11 Open Access
Notes A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. Approved Most recent IF: 2.965
Call Number c:irua:134290 Serial 4099
Permanent link to this record
 
 
Author (up) Nikolaev, A.V.; Michel, K.H.
Title Many electron- and hole terms of molecular ions C60n\pm Type A1 Journal article
Year 2003 Publication Coupling In Chemistry And Physics Abbreviated Journal Adv Quantum Chem
Volume 44 Issue Pages 305-312
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000188940800019 Publication Date 2004-05-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0065-3276; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.196 Times cited 1 Open Access
Notes Approved Most recent IF: 1.196; 2003 IF: 0.375
Call Number UA @ lucian @ c:irua:104131 Serial 1942
Permanent link to this record
 
 
Author (up) Nikolaev, A.V.; Michel, K.H.
Title Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs Type A1 Journal article
Year 2005 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 122 Issue 6 Pages 064310-64314
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000226918100018 Publication Date 2005-02-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 11 Open Access
Notes Approved Most recent IF: 2.965; 2005 IF: 3.138
Call Number UA @ lucian @ c:irua:102740 Serial 3377
Permanent link to this record
 
 
Author (up) Nikolaev, A.V.; Prassides, K.; Michel, K.H.
Title Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides Type A1 Journal article
Year 1998 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 108 Issue Pages 4912-4923
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000072588400025 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 14 Open Access
Notes Approved Most recent IF: 2.965; 1998 IF: 3.147
Call Number UA @ lucian @ c:irua:23985 Serial 338
Permanent link to this record
 
 
Author (up) Nikolaev, A.V.; Verberck, B.; Ionova, G.V.
Title Molecular interaction energies and optimal configuration of a cubane dimer Type A1 Journal article
Year 2010 Publication International journal of quantum chemistry Abbreviated Journal Int J Quantum Chem
Volume 110 Issue 5 Pages 1063-1069
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000274720000011 Publication Date 2009-04-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-7608;1097-461X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.92 Times cited 1 Open Access
Notes ; ; Approved Most recent IF: 2.92; 2010 IF: 1.302
Call Number UA @ lucian @ c:irua:81944 Serial 2179
Permanent link to this record
 
 
Author (up) Nikolaichik, V.I.; Amelinckx, S.; Klinkova, L.A.; Barkovskii, N.V.; Lebedev, O.I.; Van Tendeloo, G.
Title HREM study of compounds in the Bi-rich part of the Ba-Bi-O system Type A1 Journal article
Year 2002 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 163 Issue 1 Pages 44-64
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000173611000008 Publication Date 2002-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 13 Open Access
Notes Approved Most recent IF: 2.299; 2002 IF: 1.671
Call Number UA @ lucian @ c:irua:54713 Serial 1509
Permanent link to this record
 
 
Author (up) Ning, Y.; Zhang, X.; Wang, Y.; Sun, Y.; Shen, L.; Yang, X.; Van Tendeloo, G.
Title Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst Type A1 Journal article
Year 2002 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 366 Issue 5/6 Pages 555-560
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000179484300017 Publication Date 2002-12-03
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 41 Open Access
Notes Approved Most recent IF: 1.815; 2002 IF: 2.526
Call Number UA @ lucian @ c:irua:54776 Serial 262
Permanent link to this record
 
 
Author (up) Nistor, L.; Van Tendeloo, G.; Amelinckx, S.; Kahlenberg, V.; Böhm, H.
Title In situ study of the phase transition in Bi2Ti4O11 Type A1 Journal article
Year 1995 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 119 Issue Pages 281-288
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1995TC99800008 Publication Date 2003-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.133 Times cited 10 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:13325 Serial 1584
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Author (up) Nistor, L.C.; Van Tendeloo, G.; Amelinckx, S.
Title Defects and phase transformation in monclinic natural hollandite: BaxMn8O16 Type A1 Journal article
Year 1994 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 109 Issue Pages 152-165
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1994MY48800024 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.133 Times cited 13 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:10023 Serial 626
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Author (up) Nistor, L.C.; Van Tendeloo, G.; Amelinckx, S.
Title Defects and phase transition in monoclinic natural hollandite : BaxMn8O16 Type A1 Journal article
Year 1994 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 109 Issue 1 Pages 152-165
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1994MY48800024 Publication Date 2002-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.133 Times cited 13 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:99918 Serial 627
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Author (up) Niu, H.; Pitcher, M.J.; Corkett, A.J.; Ling, S.; Mandal, P.; Zanella, M.; Dawson, K.; Stamenov, P.; Batuk, D.; Abakumov, A.M.; Bull, C.L.; Smith, R.I.; Murray, C.A.; Day, S.J.; Slater, B.; Cora, F.; Claridge, J.B.; Rosseinsky, M.J.
Title Room Temperature Magnetically Ordered Polar Corundum GaFeO3 Displaying Magnetoelectric Coupling Type A1 Journal article
Year 2017 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 139 Issue 4 Pages 1520-1531
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The polar corundum structure type offers a route to new room temperature multiferroic materials, as the partial LiNbO3-type cation ordering that breaks inversion symmetry may be combined with long-range magnetic ordering of high spin d(5) cations above room temperature in the AFeO(3) system. We report the synthesis of a polar corundum GaFeO3 by a high-pressure, high-temperature route and demonstrate that its polarity arises from partial LiNbO3 -type cation ordering by complementary use of neutron, X-ray, and electron diffraction methods. In situ neutron diffraction shows that the polar corundum forms directly from AlFeO3-type GaFeO3 under the synthesis conditions. The A(3+)/Fe3+ cations are shown to be more ordered in polar corundum GaFeO3 than in isostructural ScFeO3. This is explained by DFT calculations which indicate that the extent of ordering is dependent on the configurational entropy available to each system at the very different synthesis temperatures required to form their corundum structures. Polar corundum GaFeO3 exhibits weak ferromagnetism at room temperature that arises from its Fe2O3-like magnetic ordering, which persists to a temperature of 408 K. We demonstrate that the polarity and magnetization are coupled in this system with a measured linear magnetoelectric coupling coefficient of 0.057 ps/m. Such coupling is a prerequisite for potential applications of polar corundum materials in multiferroic/magnetoelectric devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393355600034 Publication Date 2016-12-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 12 Open Access OpenAccess
Notes This work was funded by the EPSRC under EP/N004884. We thank the STFC for provision of beam time at ISIS and Diamond Light Source. We thank the Materials Chemistry Consortium (EPSRC, EP/L000202) for access to computer time on the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk). A.M.A. is grateful to the Russian Science Foundation (Grant 14-13-00680) for financial support. MJ.R is a Royal Society Research Professor. We wish to thank Dr. Ming Li (University of Nottingham, UK) for helpful discussion and advice. Original data is available at the University of Liverpool's DataCat repository at DOI: 10.17638/datacat.liverpool.ac.uk/235. The supporting crystallographic information file may also be obtained from FIZ Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (e-mail: crysdata@fiz-karlsruhe.de), on quoting the deposition number CSD-432419. Approved Most recent IF: 13.858
Call Number EMAT @ emat @c:irua:147507 Serial 4777
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Author (up) Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
Title Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease Type A1 Journal article
Year 2005 Publication International Journal Of Quantum Chemistry Abbreviated Journal Int J Quantum Chem
Volume 105 Issue 3 Pages 292-299
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000232232300009 Publication Date 2005-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-7608;1097-461X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.92 Times cited 8 Open Access
Notes Approved Most recent IF: 2.92; 2005 IF: 1.192
Call Number UA @ lucian @ c:irua:54919 Serial 30
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Author (up) Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
Title Conformational analysis of TMC114, a novel HIV-1 protease inhibitor Type A1 Journal article
Year 2008 Publication Journal of Chemical Information and Modeling Abbreviated Journal J Chem Inf Model
Volume 48 Issue 1 Pages 99-108
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000252713700009 Publication Date 2008-01-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9596;1549-960X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.76 Times cited 13 Open Access
Notes Approved Most recent IF: 3.76; 2008 IF: 3.643
Call Number UA @ lucian @ c:irua:67463 Serial 491
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Author (up) Norén, L.; Ting, V.; Withers, R.L.; Van Tendeloo, G.
Title An electron and X-ray diffraction investigation of Ni1+xTe2 and Ni1+xSe2CdI2/NiAs type solid solution phases Type A1 Journal article
Year 2001 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 161 Issue 2 Pages 266-273
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000172466400012 Publication Date 2002-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 14 Open Access
Notes Approved Most recent IF: 2.299; 2001 IF: 1.614
Call Number UA @ lucian @ c:irua:54712 Serial 908
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Author (up) Norén, L.; Van Tendeloo, G.; Withers, R.L.
Title The real (incommensurate interface modulated) structure of Ni6\pm xSe5 Type A1 Journal article
Year 2001 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 162 Issue 1 Pages 122-127
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000172586400016 Publication Date 2002-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 4 Open Access
Notes Approved Most recent IF: 2.299; 2001 IF: 1.614
Call Number UA @ lucian @ c:irua:54709 Serial 2826
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Author (up) Nourbakhsh, A.; Cantoro, M.; Klekachev, A.; Clemente, F.; Sorée, B.; van der Veen, M.H.; Vosch, T.; Stesmans, A.; Sels, B.; de Gendt, S.
Title Tuning the Fermi level of SiO2-supported single-layer graphene by thermal annealing Type A1 Journal article
Year 2010 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 114 Issue 5 Pages 6894-6900
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract The effects of thermal annealing in inert Ar gas atmosphere of SiO2-supported, exfoliated single-layer graphene are investigated in this work. A systematic, reproducible change in the electronic properties of graphene is observed after annealing. The most prominent Raman features in graphene, the G and 2D peaks, change in accord to what is expected in the case of hole doping. The results of electrical characterization performed on annealed, back-gated field-effect graphene devices show that the neutrality point voltage VNP increases monotonically with the annealing temperature, confirming the occurrence of excess hole accumulation. No degradation of the structural properties of graphene is observed after annealing at temperatures as high as 400 °C. Thermal annealing of single-layer graphene in controlled Ar atmosphere can therefore be considered a technique to reproducibly modify the electronic structure of graphene by tuning its Fermi level.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000276562500002 Publication Date 2010-03-26
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 54 Open Access
Notes Approved Most recent IF: 4.536; 2010 IF: 4.524
Call Number UA @ lucian @ c:irua:89508 Serial 3757
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Author (up) Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F.
Title Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties Type A1 Journal article
Year 2011 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 115 Issue 33 Pages 16619-16624
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000294077000047 Publication Date 2011-06-24
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 46 Open Access
Notes Approved Most recent IF: 4.536; 2011 IF: 4.805
Call Number UA @ lucian @ c:irua:91715 Serial 3024
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Author (up) Novitskaya, M.; Makhnach, L.; Ivashkevich, L.; Pankov, V.; Klein, H.; Regeau, A.; David, J.; Gemmi, M.; Hadermann, J.; Strobel, P.
Title Synthesis, crystal structure and physico-chemical properties of the new quaternary oxide Sr5BiNi2O9.6 Type A1 Journal article
Year 2011 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
Volume 184 Issue 12 Pages 3262-3268
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new black quaternary oxide Sr5BiNi2O9.6 was synthesized by solid state reaction at 1200 °C. Its structure was solved by electron crystallography and X-ray powder refinement, yielding a tetragonal structure with space group I4/mmm, a=5.3637 (2) Å, c=17.5541(5) Å, Z=4. The structure can be described as a stacking of (Bi,Sr)O rocksalt slabs and SrNiO3−δ perovskite slabs. The initial nickel valence is close to +3.1. Thermogravimetry and high-temperature oxygen coulometry showed that this compound has variable oxygen content as a function of temperature and oxygen pressure, and ultimately decomposes when heated in low oxygen pressure above 800 °C. It is a metallic conductor with n-type conduction. Its thermoelectric power was determined and found to be −20 and −38 μV/K at 300 and 650 °C, respectively. Magnetic measurements confirm the nickel valence close to +3 and show evidence of magnetic ordering at 20 K.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000297662500021 Publication Date 2011-10-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 4 Open Access
Notes Approved Most recent IF: 2.299; 2011 IF: 2.159
Call Number UA @ lucian @ c:irua:94016 Serial 3451
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