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Author | Verberck, B.; Michel, K.H.; Nikolaev, A.V. | ||||
Title | Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions | Type | A1 Journal article | ||
Year | 2002 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 116 | Issue | 23 | Pages | 10462-10474 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000175905800044 | 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 | 12 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
Call Number | UA @ lucian @ c:irua:103350 | Serial | 578 | ||
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Author | Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. | ||||
Title | Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 14 | Issue | 22 | Pages | 8170-8178 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000304102200033 | Publication Date | 2012-04-16 | |
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 | 16 | Open Access | |
Notes | Fwo | Approved | Most recent IF: 4.123; 2012 IF: 3.829 | ||
Call Number | UA @ lucian @ c:irua:98377 | Serial | 2702 | ||
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Author | Aierken, Y.; Çakir, D.; Peeters, F.M. | ||||
Title | Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 14434-14441 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000378102700036 | Publication Date | 2016-05-05 | |
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 | 24 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:134628 | Serial | 4250 | ||
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Author | 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. | ||||
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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 | ||
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Author | Bekermann, D.; Gasparotto, A.; Barreca, D.; Devi, A.; Fischer, R.A.; Kete, M.; Štangar, U.L.; Lebedev, O.I.; Maccato, C.; Tondello, E.; Van Tendeloo, G. | ||||
Title | ZnO nanorod arrays by plasma-enhanced CVD for light-activated functional applications | Type | A1 Journal article | ||
Year | 2010 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 11 | Issue | 11 | Pages | 2337-2340 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Switch of the surface properties: Supported ZnO nanorod arrays with tailored roughness and aspect ratios are successfully synthesized by plasma-enhanced chemical vapor deposition. Such nanostructures exhibit significant superhydrophilic and photocatalytic properties tunable as a function of their morphological organization (see picture). This renders them promising building blocks for the fabrication of stimuli-responsive materials. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000281061500008 | Publication Date | 2010-06-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235;1439-7641; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 38 | Open Access | |
Notes | Esteem 026019 | Approved | Most recent IF: 3.075; 2010 IF: 3.340 | ||
Call Number | UA @ lucian @ c:irua:84594 | Serial | 3935 | ||
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Author | Aerts, A.; Follens, L.R.A.; Biermans, E.; Bals, S.; Van Tendeloo, G.; Loppinet, B.; Kirschhock, C.E.A.; Martens, J.A. | ||||
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 | 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. | ||||
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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 | Çakir, D.; Sahin, H.; Peeters, F.M. | ||||
Title | Doping of rhenium disulfide monolayers : a systematic first principles study | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 31 | Pages | 16771-16779 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000340075700048 | Publication Date | 2014-07-02 | |
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 | 58 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:118742 | Serial | 752 | ||
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Author | Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. | ||||
Title | Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 35 | Pages | 19781-19789 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) | ||||
Abstract | The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000691366500001 | Publication Date | 2021-08-25 | |
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 | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:180290 | Serial | 7951 | ||
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Author | Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. | ||||
Title | Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 8 | Pages | 4865-4873 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000625306100038 | Publication Date | 2021-02-05 | |
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 | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:177659 | Serial | 6986 | ||
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Author | Singh, S.K.; Neek-Amal, M.; Peeters, F.M. | ||||
Title | Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy | Type | A1 Journal article | ||
Year | 2014 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 140 | Issue | 7 | Pages | 074304-74309 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000332039900020 | Publication Date | 2014-02-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 30 | Open Access | |
Notes | ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; | Approved | Most recent IF: 2.965; 2014 IF: 2.952 | ||
Call Number | UA @ lucian @ c:irua:115857 | Serial | 1002 | ||
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Author | Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
Title | Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical | Type | A1 Journal article | ||
Year | 1996 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 252 | Issue | 5/6 | Pages | 398-404 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1996UJ45000017 | Publication Date | 2003-05-12 | |
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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 | 28 | Open Access | |
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:12328 | Serial | 40 | ||
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Author | Bal, K.M. | ||||
Title | Nucleation rates from small scale atomistic simulations and transition state theory | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 155 | Issue | 14 | Pages | 144111 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000755502100008 | Publication Date | 2021-09-30 | |
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 | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 2.965 | |||
Call Number | UA @ admin @ c:irua:184937 | Serial | 8320 | ||
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Author | Kang, J.; Sahin, H.; Peeters, F.M. | ||||
Title | Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 27742-27749 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000363193800055 | Publication Date | 2015-09-25 | |
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 | 83 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:129478 | Serial | 4204 | ||
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Author | Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A. | ||||
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 | 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. |
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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 | ||
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Author | Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G. | ||||
Title | Platinumcarbon nanotube interaction | Type | A1 Journal article | ||
Year | 2008 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 462 | Issue | 4/6 | Pages | 260-264 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000258830900025 | Publication Date | 2008-07-30 | |
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 | 62 | Open Access | |
Notes | Pai | Approved | Most recent IF: 1.815; 2008 IF: 2.169 | ||
Call Number | UA @ lucian @ c:irua:76489 | Serial | 2652 | ||
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Author | Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. | ||||
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 | 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. | ||||
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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 | ||
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Author | Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. | ||||
Title | Interface thermal conductivities induced by van der Waals interactions | Type | A1 Journal article | ||
Year | 2024 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 26 | Issue | 5 | Pages | 4047-4051 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001142323400001 | Publication Date | 2024-01-09 | |
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 | |
Impact Factor | 3.3 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.3; 2024 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:202795 | Serial | 9050 | ||
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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. | ||||
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 | 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. | ||||
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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 | ||
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Author | Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. | ||||
Title | How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 35 | Pages | 19327-19341 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000486175400045 | Publication Date | 2019-08-21 | |
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 | 1 | Open Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:162782 | Serial | 6303 | ||
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Author | Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M. | ||||
Title | Enhanced electrochemical performance of Li-rich cathode materials through microstructural control | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 20 | Pages | 23112-23122 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000445220500071 | Publication Date | 2018-08-24 | |
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 | 36 | Open Access | OpenAccess |
Notes | This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 | Serial | 5062 | ||
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Author | Armelao, L.; Barreca, D.; Bottaro, G.; Gasparotto, A.; Maccato, C.; Tondello, E.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G.; Štangar, U.L. | ||||
Title | Rational design of Ag/TiO2 nanosystems by a combined RF-sputtering/sol-gel approach | Type | A1 Journal article | ||
Year | 2009 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
Volume | 10 | Issue | 18 | Pages | 3249-3259 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The present work is devoted to the preparation of Ag/TiO2 nanosystems by an original synthetic strategy, based on the radio-frequency (RF) sputtering of silver particles on titania-based xerogels prepared by the sol-gel (SG) route. This approach takes advantage of the synergy between the microporous xerogel structure and the infiltration power characterizing RF-sputtering, whose combination enables the obtainment of a tailored dispersion of Ag-containing particles into the titania matrix. In addition, the systems chemico-physical features can be tuned further through proper ex situ thermal treatments in air at 400 and 600 °C. The synthesized composites are extensively characterized by the joint use of complementary techniques, that is, X-ray photoelectron and X-ray excited Auger electron spectroscopies (XPS, XE-AES), secondary ion mass spectrometry (SIMS), glancing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), electron diffraction (ED), high-angle annular dark field scanning TEM (HAADF-STEM), energy-filtered TEM (EF-TEM) and optical absorption spectroscopy. Finally, the photocatalytic performances of selected samples in the decomposition of the azo-dye Plasmocorinth B are preliminarily investigated. The obtained results highlight the possibility of tailoring the system characteristics over a broad range, directly influencing their eventual functional properties. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Weinheim | Editor | ||
Language | Wos | 000273410600015 | Publication Date | 2009-10-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1439-4235;1439-7641; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.075 | Times cited | 56 | Open Access | |
Notes | Esteem 026019 | Approved | Most recent IF: 3.075; 2009 IF: 3.453 | ||
Call Number | UA @ lucian @ c:irua:80561 | Serial | 2811 | ||
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Author | Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. | ||||
Title | A systematic study of various 2D materials in the light of defect formation and oxidation | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 3 | Pages | 1089-1099 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000456147000009 | Publication Date | 2018-12-19 | |
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 | 1 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:156715 | Serial | 5267 | ||
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Author | Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A. | ||||
Title | Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 4 | Pages | 2797-2808 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000423505500066 | Publication Date | 2018-01-05 | |
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 | 23 | Open Access | OpenAccess |
Notes | We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840). | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:148365 | Serial | 4808 | ||
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Author | Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M. | ||||
Title | Realization of a p-n junction in a single layer boron-phosphide | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 13013-13020 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000354195300065 | Publication Date | 2015-04-16 | |
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 | 104 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | c:irua:126394 | Serial | 2835 | ||
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Author | Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. | ||||
Title | Stability of adsorption of Mg and Na on sulfur-functionalized MXenes | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 44 | Pages | 25424-25433 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000716024400001 | Publication Date | 2021-10-22 | |
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 | 7 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:184075 | Serial | 7020 | ||
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Author | Demirkol, Ö.; Sevik, C.; Demiroğlu, I. | ||||
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 | 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. | ||||
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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 | ||
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Author | Neyts, E.; Shibuta, Y.; Bogaerts, A. | ||||
Title | Bond switching regimes in nickel and nickel-carbon nanoclusters | Type | A1 Journal article | ||
Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
Volume | 488 | Issue | 4/6 | Pages | 202-205 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000275751900020 | Publication Date | 2010-02-15 | |
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 | 20 | Open Access | |
Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
Call Number | UA @ lucian @ c:irua:80998 | Serial | 248 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | On the time scale associated with Monte Carlo simulations | Type | A1 Journal article | ||
Year | 2014 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 141 | Issue | 20 | Pages | 204104 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. | ||||
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Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000345641400005 | Publication Date | 2014-11-26 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 26 | Open Access | |
Notes | Approved | Most recent IF: 2.965; 2014 IF: 2.952 | |||
Call Number | UA @ lucian @ c:irua:120667 | Serial | 2459 | ||
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Author | Çakir, D.; Peeters, F.M. | ||||
Title | Fluorographane : a promising material for bipolar doping of MoS2 | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 27636-27641 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000363193800043 | Publication Date | 2015-09-25 | |
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 | 7 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:129477 | Serial | 4182 | ||
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Author | Kandemir, A.; Peeters, F.M.; Sahin, H. | ||||
Title | Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum | Type | A1 Journal article | ||
Year | 2018 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 149 | Issue | 8 | Pages | 084707 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing. | ||||
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Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000444035800044 | Publication Date | 2018-08-30 | |
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 | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; | Approved | Most recent IF: 2.965 | ||
Call Number | UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 | Serial | 5115 | ||
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