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| Author | Willems, I.; Konya, Z.; Colomer, J.F.; Van Tendeloo, G.; Nagaraju, N.; Fonseca, A.; Nagy, J.B. | ||||
Title  |
Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons | Type | A1 Journal article | ||
| Year | 2000 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 317 | Issue | 1-2 | Pages | 71-76 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000085128300013 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 130 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2000 IF: 2.364 | |||
| Call Number | UA @ lucian @ c:irua:103956 | Serial | 499 | ||
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| Author | 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. | ||||
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| 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 | ||
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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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| 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 | 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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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000072588400025 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
| Call Number | UA @ lucian @ c:irua:23985 | Serial | 338 | ||
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| Author | Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. | ||||
| Title |
Characterization of single-wall carbon nanotubes produced by CCVD method | Type | A1 Journal article | ||
| Year | 2001 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 345 | Issue | Pages | 11-17 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000171066300003 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 45 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2001 IF: 2.364 | |||
| Call Number | UA @ lucian @ c:irua:54775 | Serial | 332 | ||
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| Author | Ning, Y.; Zhang, X.; Wang, Y.; Sun, Y.; Shen, L.; Yang, X.; Van Tendeloo, G. | ||||
| Title |
Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst | Type | A1 Journal article | ||
| Year | 2002 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 366 | Issue | 5/6 | Pages | 555-560 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000179484300017 | Publication Date | 2002-12-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 41 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2002 IF: 2.526 | |||
| Call Number | UA @ lucian @ c:irua:54776 | Serial | 262 | ||
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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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| 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 | ||
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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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| 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 | Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title |
An ab initio study of the C3+ cation using multireference methods | Type | A1 Journal article | ||
| Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 95 | Issue | Pages | 6530-6534 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.952 | Times cited | Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:720 | Serial | 39 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Persson, B.N.J. | ||||
| Title |
Adsorption of potassium and oxygen on graphite: a theoretical study | Type | A1 Journal article | ||
| Year | 1998 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 108 | Issue | Pages | 3332-3341 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000074379600032 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 91 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
| Call Number | UA @ lucian @ c:irua:19420 | Serial | 64 | ||
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| Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. | ||||
| Title |
Adsorption of molecules on C3N nanosheet : a first-principles calculations | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemical physics | Abbreviated Journal | Chem Phys |
| Volume | 526 | Issue | 526 | Pages | 110442 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000481606000006 | Publication Date | 2019-07-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0301-0104 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.767 | Times cited | 46 | Open Access | |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 1.767 | ||
| Call Number | UA @ admin @ c:irua:161779 | Serial | 5405 | ||
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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 | 9 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 2.965 | |||
| Call Number | UA @ admin @ c:irua:177579 | Serial | 6967 | ||
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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 | |
| 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 | 28 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12328 | Serial | 40 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 | Type | A1 Journal article | ||
| Year | 1991 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 94 | Issue | Pages | 3753-3761 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1991FA77800052 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.952 | Times cited | 62 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:715 | Serial | 38 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. | ||||
| Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules | Type | A1 Journal article | ||
| Year | 1994 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 226 | Issue | 5/6 | Pages | 475-483 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1994PE00500008 | 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 | 46 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:10256 | Serial | 37 | ||
| Permanent link to this record | |||||
| 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) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1994NN02600016 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 14 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:10255 | Serial | 36 | ||
| Permanent link to this record | |||||
| Author | 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. | ||||
| Address | |||||
| 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 | Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. | ||||
| Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 16 | Issue | 18 | Pages | 8639-8645 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000334602900052 | Publication Date | 2014-03-21 | |
| 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 | 10 | Open Access | |
| Notes | ; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
| Call Number | UA @ lucian @ c:irua:117247 | Serial | 2781 | ||
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| Author | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
| Title |
A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 40 | Pages | 27866-27877 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
| 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 | 26 | Open Access | OpenAccess |
| Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
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| Author | Aierken, Y.; Leenaerts, O.; Peeters, F.M. | ||||
| Title |
A first-principles study of stable few-layer penta-silicene | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 18 | Issue | 18 | Pages | 18486-18492 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000379486200077 | Publication Date | 2016-06-15 | |
| 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 | 42 | Open Access | |
| Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ lucian @ c:irua:134942 | Serial | 4132 | ||
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| 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. | ||||
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| 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 | ||
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| Author | Shirazi, M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title |
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 19150-19158 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000406334300034 | Publication Date | 2017-06-22 | |
| 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 | 10 | Open Access | OpenAccess |
| Notes | Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144794 | Serial | 4633 | ||
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