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Author Demirkol, Ö.; Sevik, C.; Demiroğlu, I. url  doi
openurl 
  Title First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides Type A1 Journal article
  Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 24 Issue (down) 12 Pages 7430-7441  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766791000001 Publication Date 2022-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.3  
  Call Number UA @ admin @ c:irua:187184 Serial 7164  
Permanent link to this record
 

 
Author Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. pdf  doi
openurl 
  Title An electric field tunable energy band gap at silicene/(0001) ZnS interfaces Type A1 Journal article
  Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 15 Issue (down) 11 Pages 3702-3705  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000315165100002 Publication Date 2013-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 74 Open Access  
  Notes Approved Most recent IF: 4.123; 2013 IF: 4.198  
  Call Number UA @ lucian @ c:irua:107702 Serial 94  
Permanent link to this record
 

 
Author Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. pdf  url
doi  openurl
  Title Free energy barriers from biased molecular dynamics simulations Type A1 Journal article
  Year 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 153 Issue (down) 11 Pages 114118  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000574665600004 Publication Date 2020-09-21  
  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 4.4 Times cited Open Access  
  Notes Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. Approved Most recent IF: 4.4; 2020 IF: 2.965  
  Call Number PLASMANT @ plasmant @c:irua:172456 Serial 6420  
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Author Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. url  doi
openurl 
  Title Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties Type A1 Journal article
  Year 2020 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 22 Issue (down) 11 Pages 6418-6433  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000523409400037 Publication Date 2020-02-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.3 Times cited 17 Open Access  
  Notes ; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.3; 2020 IF: 4.123  
  Call Number UA @ admin @ c:irua:168617 Serial 6504  
Permanent link to this record
 

 
Author Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. url  doi
openurl 
  Title Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk Type A1 Journal article
  Year 2021 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 154 Issue (down) 11 Pages 114503  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000629831900001 Publication Date 2021-03-17  
  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 13 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.965  
  Call Number UA @ admin @ c:irua:177579 Serial 6967  
Permanent link to this record
 

 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers Type A1 Journal article
  Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 96 Issue (down) 10 Pages 7633-7645  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1992HU55700047 Publication Date 0000-00-00  
  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 2.952 Times cited 59 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:4195 Serial 1206  
Permanent link to this record
 

 
Author Aerts, A.; Follens, L.R.A.; Biermans, E.; Bals, S.; Van Tendeloo, G.; Loppinet, B.; Kirschhock, C.E.A.; Martens, J.A. pdf  doi
openurl 
  Title Modelling of synchrotron SAXS patterns of silicalite-1 zeolite during crystallization Type A1 Journal article
  Year 2011 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 13 Issue (down) 10 Pages 4318-4325  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Synchrotron small angle X-ray scattering (SAXS) was used to characterize silicalite-1 zeolite crystallization from TEOS/TPAOH/water clear sol. SAXS patterns were recorded over a broad range of length scales, enabling the simultaneous monitoring of nanoparticles and crystals occurring at various stages of the synthesis. A simple two-population model accurately described the patterns. Nanoparticles were modeled by polydisperse coreshell spheres and crystals by monodisperse oblate ellipsoids. These models were consistent with TEM images. The SAXS results, in conjunction with in situ light scattering, showed that nucleation of crystals occurred in a short period of time. Crystals were uniform in size and shape and became increasingly anisotropic during growth. In the presence of nanoparticles, crystal growth was fast. During crystal growth, the number of nanoparticles decreased gradually but their size was constant. These observations suggested that the nanoparticles were growth units in an aggregative crystal growth mechanism. Crystals grown in the presence of nanoparticles developed a faceted habit and intergrowths. In the final stages of growth, nanoparticles were depleted. Concurrently, the crystal growth rate decreased significantly.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000287584700017 Publication Date 2011-01-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 22 Open Access  
  Notes Fwo; Iap; Esteem 026019 Approved Most recent IF: 4.123; 2011 IF: 3.573  
  Call Number UA @ lucian @ c:irua:87602 Serial 2155  
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Author Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Transport and accumulation of plasma generated species in aqueous solution Type A1 Journal article
  Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 20 Issue (down) 10 Pages 6845-6859  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the

underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3-

is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000429286100009 Publication Date 2018-02-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 35 Open Access OpenAccess  
  Notes The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:149557 Serial 4908  
Permanent link to this record
 

 
Author Du, G.H.; Van Tendeloo, G. pdf  doi
openurl 
  Title Cu(OH)2 nanowires, CuO nanowires and CuO nanobelts Type A1 Journal article
  Year 2004 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 393 Issue (down) 1/3 Pages 64-69  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000222887700012 Publication Date 2004-06-22  
  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 145 Open Access  
  Notes Iuap P5/01 Approved Most recent IF: 1.815; 2004 IF: 2.438  
  Call Number UA @ lucian @ c:irua:54777 Serial 3525  
Permanent link to this record
 

 
Author Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. doi  openurl
  Title Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study Type A1 Journal article
  Year 2011 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 510 Issue (down) 1/3 Pages 14-17  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000291478400002 Publication Date 2011-05-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 14 Open Access  
  Notes Approved Most recent IF: 1.815; 2011 IF: 2.337  
  Call Number UA @ lucian @ c:irua:90453 Serial 3625  
Permanent link to this record
 

 
Author Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. doi  openurl
  Title Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 Type A1 Journal article
  Year 2004 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 398 Issue (down) 1-3 Pages 276-282  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000224720300050 Publication Date 2004-10-12  
  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 45 Open Access  
  Notes Approved Most recent IF: 1.815; 2004 IF: 2.438  
  Call Number UA @ lucian @ c:irua:103720 Serial 507  
Permanent link to this record
 

 
Author Willems, I.; Konya, Z.; Colomer, J.F.; Van Tendeloo, G.; Nagaraju, N.; Fonseca, A.; Nagy, J.B. pdf  doi
openurl 
  Title Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons Type A1 Journal article
  Year 2000 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 317 Issue (down) 1-2 Pages 71-76  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000085128300013 Publication Date 2002-07-25  
  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 130 Open Access  
  Notes Approved Most recent IF: 1.815; 2000 IF: 2.364  
  Call Number UA @ lucian @ c:irua:103956 Serial 499  
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Author Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B. pdf  doi
openurl 
  Title Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method Type A1 Journal article
  Year 2000 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 317 Issue (down) 1-2 Pages 83-89  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000085128300015 Publication Date 2002-07-26  
  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 344 Open Access  
  Notes Approved Most recent IF: 1.815; 2000 IF: 2.364  
  Call Number UA @ lucian @ c:irua:103957 Serial 1782  
Permanent link to this record
 

 
Author Piedigrosso, P.; Konya, Z.; Colomer, J.-F.; Fonseca, A.; Van Tendeloo, G.; Nagy, J.B. pdf  url
doi  openurl
  Title Production of differently shaped multi-wall carbon nanotubes using various cobalt supported catalysts Type A1 Journal article
  Year 2000 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 2 Issue (down) 1 Pages 163-170  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Catalytic synthesis and transmission electron microscopy (TEM) of multi-wall carbon nanotubes are presented. Silica, zeolite and alumina supported cobalt catalysts were prepared by different methods (impregnation and ion-adsorption precipitation) and were used to produce nanotubes. The synthesis was carried out in a fixed bed flow reactor and the process was optimized in order to produce carbon nanotubes on a gram scale. The influence of various parameters such as the method of catalyst preparation, the nature of the support, cobalt concentration and reaction conditions on the formation of nanotubes was investigated. The carbon deposits were measured and the quality of nanotubes was determined by low and high resolution TEM. Multi-wall straight and coiled nanotubes were found to be fairly regular with an average inner (outer) diameter of 4-7 nm (8-23 nm) and with lengths up to 0.1 mm.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000084333800025 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 53 Open Access  
  Notes Approved Most recent IF: 4.123; 2000 IF: 1.653  
  Call Number UA @ lucian @ c:irua:102889 Serial 2723  
Permanent link to this record
 

 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. doi  openurl
  Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 222 Issue (down) Pages 517-523  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994NN02600016 Publication Date 2002-07-25  
  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 1.897 Times cited 14 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:10255 Serial 36  
Permanent link to this record
 

 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title Ab initio study of the structure, infrared spectra and heat of formation of C4 Type A1 Journal article
  Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 94 Issue (down) Pages 3753-3761  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1991FA77800052 Publication Date 0000-00-00  
  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 2.952 Times cited 62 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:715 Serial 38  
Permanent link to this record
 

 
Author Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title An ab initio study of the C3+ cation using multireference methods Type A1 Journal article
  Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 95 Issue (down) Pages 6530-6534  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record  
  Impact Factor 2.952 Times cited Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:720 Serial 39  
Permanent link to this record
 

 
Author Lamoen, D.; Persson, B.N.J. doi  openurl
  Title Adsorption of potassium and oxygen on graphite: a theoretical study Type A1 Journal article
  Year 1998 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 108 Issue (down) Pages 3332-3341  
  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 000074379600032 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 91 Open Access  
  Notes Approved Most recent IF: 2.965; 1998 IF: 3.147  
  Call Number UA @ lucian @ c:irua:19420 Serial 64  
Permanent link to this record
 

 
Author Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. doi  openurl
  Title Characterization of single-wall carbon nanotubes produced by CCVD method Type A1 Journal article
  Year 2001 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 345 Issue (down) Pages 11-17  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000171066300003 Publication Date 2002-07-25  
  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 45 Open Access  
  Notes Approved Most recent IF: 1.815; 2001 IF: 2.364  
  Call Number UA @ lucian @ c:irua:54775 Serial 332  
Permanent link to this record
 

 
Author Nikolaev, A.V.; Prassides, K.; Michel, K.H. doi  openurl
  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 (down) 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 Lamoen, D.; Michel, K.H. doi  openurl
  Title Crystal field, orientational order, and lattice contraction in solid C60 Type A1 Journal article
  Year 1994 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 101 Issue (down) Pages 1435-1443  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1994NW97900058 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 2.952 Times cited 39 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #  
  Call Number UA @ lucian @ c:irua:9361 Serial 554  
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Author Lamoen, D.; Parrinello, M. openurl 
  Title Geometry and electronic structure of porphyrines and porphyrazines Type A1 Journal article
  Year 1996 Publication Chemical Physics Letters Abbreviated Journal Chem Phys Lett  
  Volume 248 Issue (down) Pages 309  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996TR41900002 Publication Date 0000-00-00  
  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 1.897 Times cited 46 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 #  
  Call Number UA @ lucian @ c:irua:15821 Serial 1329  
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Author Ahenach, J.; Cool, P.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. doi  openurl
  Title Influence of water on the pillaring of montmorillonite with aminopropyltriethoxysilane Type A1 Journal article
  Year 1999 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 1 Issue (down) Pages 3703-3708  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000081765300046 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 10 Open Access  
  Notes Approved Most recent IF: 4.123; 1999 IF: NA  
  Call Number UA @ lucian @ c:irua:28250 Serial 1660  
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Author Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Tagmatarchis, N.; Guttmann, P. pdf  doi
openurl 
  Title NEXAFS spectromicroscopy of suspended carbon nanohorns Type A1 Journal article
  Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 587 Issue (down) Pages 85-87  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We demonstrate that near-edge X-ray-absorption fine-structure spectroscopy combined with full-field transmission X-ray microscopy can be used to study the electronic structure of suspended carbon nanohorns. Based on reports of electronic structure calculations additional spectral features observed in the π region of the NEXAFS spectrum recorded on the carbon nanohorns were associated to the presence of the pentagonal rings and the folding of the graphene sheet.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000326104500016 Publication Date 2013-09-18  
  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 4 Open Access  
  Notes Fp7; Countatoms; Approved Most recent IF: 1.815; 2013 IF: 1.991  
  Call Number UA @ lucian @ c:irua:111592 Serial 2339  
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Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title On the effect of centrifugal stretching on the rotational partition function of an asymmetric top Type A1 Journal article
  Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 95 Issue (down) Pages 8374-8389  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1991GR66500062 Publication Date 0000-00-00  
  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 2.952 Times cited 12 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:716 Serial 2434  
Permanent link to this record
 

 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title On the heat formation of C8 and higher carbon clusters (letter to the editor) Type A1 Journal article
  Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 95 Issue (down) Pages 9420-9421  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1991GV82500076 Publication Date 0000-00-00  
  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 2.952 Times cited 27 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:719 Serial 2437  
Permanent link to this record
 

 
Author Shariat, M.; Shokri, B.; Neyts, E.C. doi  openurl
  Title On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition Type A1 Journal article
  Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 590 Issue (down) Pages 131-135  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000327721000024 Publication Date 2013-10-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 14 Open Access  
  Notes Approved Most recent IF: 1.815; 2013 IF: 1.991  
  Call Number UA @ lucian @ c:irua:112775 Serial 2439  
Permanent link to this record
 

 
Author Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. doi  openurl
  Title On the relative stabilities of the linear and triangular forms of B3N Type A1 Journal article
  Year 1993 Publication Chemical physics Abbreviated Journal Chem Phys  
  Volume 178 Issue (down) Pages 77-82  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1993MP94200006 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0301-0104; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.652 Times cited 9 Open Access  
  Notes Approved CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #  
  Call Number UA @ lucian @ c:irua:6150 Serial 2453  
Permanent link to this record
 

 
Author Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.; pdf  doi
openurl 
  Title Platinum and palladium on carbon nanotubes : experimental and theoretical studies Type A1 Journal article
  Year 2013 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 571 Issue (down) Pages 44-48  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000319109900007 Publication Date 2013-04-06  
  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 23 Open Access  
  Notes Countatoms; Cost Approved Most recent IF: 1.815; 2013 IF: 1.991  
  Call Number UA @ lucian @ c:irua:108706 Serial 2650  
Permanent link to this record
 

 
Author Pierard, N.; Fonseca, A.; Konya, Z.; Willems, I.; Van Tendeloo, G.; Nagy, J.B. doi  openurl
  Title Production of short carbon nanotubes with open tips by ball milling Type A1 Journal article
  Year 2001 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 335 Issue (down) Pages 1-8  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000167018700001 Publication Date 2002-10-31  
  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 203 Open Access  
  Notes Approved Most recent IF: 1.815; 2001 IF: 2.364  
  Call Number UA @ lucian @ c:irua:54774 Serial 2725  
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