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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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| 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 | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| 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 | Pages | 8374-8389 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| 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 | ||
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| Author | Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. | ||||
| Title | Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 | Type | A1 Journal article | ||
| Year | 2016 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
| Volume | 17 | Issue | 17 | Pages | 3985-3991 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000389534800018 | Publication Date | 2016-09-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1439-4235 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.075 | Times cited |
12 | Open Access | |
| Notes | ; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; | Approved | Most recent IF: 3.075 | ||
| Call Number | UA @ lucian @ c:irua:140245 | Serial | 4458 | ||
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| Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Structural and electronic properties of defects at grain boundaries in CuInSe2 | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 14770-14780 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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| Language | Wos | 000403327200059 | Publication Date | 2017-05-12 | |
| 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 |
12 | Open Access | OpenAccess |
| Notes | We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @ c:irua:143869 | Serial | 4577 | ||
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| Author | Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. | ||||
| 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 | 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. | ||||
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| 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 | ||
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| Author | Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. | ||||
| 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 | Pages | 517-523 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| 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 | ||
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| Author | Nikolaev, A.V.; Prassides, K.; Michel, K.H. | ||||
| Title | Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides | Type | A1 Journal article | ||
| Year | 1998 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 108 | Issue | Pages | 4912-4923 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| 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 | ||
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| Author | Shariat, M.; Shokri, B.; Neyts, E.C. | ||||
| Title | On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor deposition | Type | A1 Journal article | ||
| Year | 2013 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 590 | Issue | Pages | 131-135 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Despite significant progress in single walled carbon nanotube (SWCNT) production by plasma enhanced chemical vapor deposition (PECVD), the growth mechanism in this method is not clearly understood. We employ reactive molecular dynamics simulations to investigate how plasma-based deposition allows growth at low temperature. We first investigate the SWCNT growth mechanism at low and high temperatures under conditions similar to thermal CVD and PECVD. We then show how ion bombardment during the nucleation stage increases the carbon solubility in the catalyst at low temperature. Finally, we demonstrate how moderate energy ions sputter amorphous carbon allowing for SWCNT growth at 500 K. (C) 2013 Elsevier B. V. All rights reserved. | ||||
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| 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 | ||
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| Author | Michel, K.H. | ||||
| Title | Sequence of orientational phase transitions in solid C60 | Type | A1 Journal article | ||
| Year | 1992 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 193 | Issue | Pages | 478-480 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1992HZ32900006 | 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 | MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:2971 | Serial | 2985 | ||
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| Author | Bittencourt, C.; van Lier, G.; Ke, X.; Suarez-Martinez, I.; Felten, A.; Ghijsen, J.; Van Tendeloo, G.; Ewels, C.O. | ||||
| Title | Spectroscopy and defect identification for fluorinated carbon nanotubes | Type | A1 Journal article | ||
| Year | 2009 | Publication | ChemPhysChem : a European journal of chemical physics and physical chemistry | Abbreviated Journal | Chemphyschem |
| Volume | 10 | Issue | 6 | Pages | 920-925 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Multi-wall carbon nanotubes (MWCNTs) were exposed to a CF4 radio-frequency (rf) plasma. High-resolution photoelectron spectroscopy shows that the treatment effectively grafts fluorine atoms onto the MWCNTs, altering the valence electronic states. Fluorine surface concentration can be tuned by varying the exposure time. Evaporation of gold onto MWCNTs is used to mark active site formation. High-resolution transmission electron microscopy coupled with density functional theory (DFT) modelling is used to characterise the surface defects formed, indicating that the plasma treatment does not etch the tube surface. We suggest that this combination of theory and microscopy of thermally evaporated gold atoms onto the CNT surface may be a powerful approach to characterise both surface defect density as well as defect type. | ||||
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| Publisher | Place of Publication | Weinheim | Editor | ||
| Language | Wos | 000265469200011 | Publication Date | 2009-03-05 | |
| 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 |
14 | Open Access | |
| Notes | Iuap; Fwo | Approved | Most recent IF: 3.075; 2009 IF: 3.453 | ||
| Call Number | UA @ lucian @ c:irua:77315 | Serial | 3073 | ||
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| Author | Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. | ||||
| Title | Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite | Type | A1 Journal article | ||
| Year | 2007 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 126 | Issue | 6 | Pages | 064304,1-15 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000244250200008 | Publication Date | 2007-02-09 | |
| 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; 2007 IF: 3.044 | |||
| Call Number | UA @ lucian @ c:irua:63628 | Serial | 3381 | ||
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| Author | Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. | ||||
| 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 | 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. | ||||
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| 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 | ||
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| Author | Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. | ||||
| Title | Single-layer structures of a100- and b010-Gallenene : a tight-binding approach | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 28 | Pages | 15798-15804 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. | ||||
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| Language | Wos | 000476603700057 | Publication Date | 2019-06-27 | |
| 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 |
14 | Open Access | |
| Notes | ; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161881 | Serial | 5427 | ||
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| Author | Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. | ||||
| Title | Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 152 | Issue | 16 | Pages | 164116-164118 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. | ||||
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| Language | Wos | 000531819100001 | Publication Date | 2020-04-29 | |
| 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 |
14 | 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 the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 4.4; 2020 IF: 2.965 | ||
| Call Number | UA @ admin @ c:irua:169543 | Serial | 6615 | ||
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| Author | Georgieva, V.; Todorov, I.T.; Bogaerts, A. | ||||
| Title | Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential | Type | A1 Journal article | ||
| Year | 2010 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 485 | Issue | 4/6 | Pages | 315-319 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000273782600010 | Publication Date | 2010-01-05 | |
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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 | 1.815 | Times cited |
16 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2010 IF: 2.282 | |||
| Call Number | UA @ lucian @ c:irua:80023 | Serial | 2170 | ||
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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 | ||
| Permanent link to this record | |||||
| Author | Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. | ||||
| Title | A first principles study of p-type defects in LaCrO3 | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 34 | Pages | 22870-22876 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000408671600026 | Publication Date | 2017-08-01 | |
| 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 | OpenAccess |
| Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ lucian @ c:irua:145621 | Serial | 4735 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
| Title | Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 21 | Issue | 20 | Pages | 10552-10566 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000476561000031 | Publication Date | 2019-04-25 | |
| 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 |
17 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:161945 | Serial | 5430 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. | ||||
| 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 | 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 | Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. | ||||
| Title | Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms | Type | A1 Journal article | ||
| Year | 2020 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 22 | Issue | 4 | Pages | 2249-2261 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000510729400042 | Publication Date | 2019-12-24 | |
| 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 | 3.3 | Times cited |
18 | Open Access | |
| Notes | ; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; | Approved | Most recent IF: 3.3; 2020 IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:166553 | Serial | 6476 | ||
| Permanent link to this record | |||||
| Author | Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. | ||||
| Title | First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate | Type | A1 Journal article | ||
| Year | 2020 | Publication | Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 22 | Issue | 27 | Pages | 15354-15364 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000549894000018 | Publication Date | 2020-06-16 | |
| 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 | 3.3 | Times cited |
18 | Open Access | |
| Notes | ; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; | Approved | Most recent IF: 3.3; 2020 IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:171235 | Serial | 6522 | ||
| Permanent link to this record | |||||
| Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 1945-1952 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
| 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 |
19 | Open Access | OpenAccess |
| Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
| Permanent link to this record | |||||
| 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. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Michel, K.H. | ||||
| Title | Molecular structure and orientational ordering in solid C60 | Type | A1 Journal article | ||
| Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 97 | Issue | 7 | Pages | 5155-5162 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1992JR33800062 | 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 |
20 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:2973 | Serial | 2185 | ||
| Permanent link to this record | |||||
| Author | Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | The structure, energetics, and harmonic vibrations of B3N | Type | A1 Journal article | ||
| Year | 1993 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 201 | Issue | Pages | 54-58 | |
| 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 | A1993KF37900010 | 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 |
20 | Open Access | |
| Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:6145 | Serial | 3302 | ||
| Permanent link to this record | |||||
| Author | Huang, W.; Zhang, X.-B.; Tu, J.; Kong, F.; Ning, Y.; Xu, J.; Van Tendeloo, G. | ||||
| Title | Synthesis and characterization of graphite nanofibers deposited on nickel foams | Type | A1 Journal article | ||
| Year | 2002 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 4 | Issue | 21 | Pages | 5325-5329 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Nickel foams were used as catalysts to dissociate acetylene and deposit carbon atoms. Graphite nanofibers with distinct structures were developed at 550degreesC with nickel foams pretreated with hydrogen. HREM observations showed that the graphite layers of the nanofibers were aligned at a certain angle to the fiber axis. It is suggested that hydrogen treatment and metal catalysts have a tremendous impact on the yields and microstructures of the graphite nanofibers. The growth mechanism of these fish-bone graphite nanofibers is also discussed. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000178635300016 | Publication Date | 2002-10-17 | |
| 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 |
20 | Open Access | |
| Notes | Approved | Most recent IF: 4.123; 2002 IF: 1.838 | |||
| Call Number | UA @ lucian @ c:irua:94938 | Serial | 3411 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
| Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 17 | Issue | 17 | Pages | 5485-5489 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
| 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 | 4.123 | Times cited |
20 | Open Access | |
| Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
| Call Number | c:irua:123218 | Serial | 3592 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers | Type | A1 Journal article | ||
| Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 97 | Issue | 5 | Pages | 3530-3536 |
| 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 | A1992JL37200072 | 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 |
22 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:4197 | Serial | 1207 | ||
| 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. | ||||
| 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. | ||||
| 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 | ||
| Permanent link to this record | |||||
| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. | ||||
| Title | High throughput first-principles calculations of bixbyite oxides for TCO applications | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 33 | Pages | 17724-17733 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000341064800041 | Publication Date | 2014-07-07 | |
| 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 |
23 | Open Access | |
| Notes | ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the 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 (EWI Department). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:118263 | Serial | 1469 | ||
| Permanent link to this record | |||||