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Author	Ramesha, B.M.; Pawlak, B.; Arenas Esteban, D.; Reekmans, G.; Bals, S.; Marchal, W.; Carleer, R.; Adriaensens, P.; Meynen, V.
Title	Partial hydrolysis of diphosphonate ester during the formation of hybrid Tio₂ nanoparticles : role of acid concentration			Type	A1 Journal article
Year	2023	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal
Volume		Issue		Pages	e202300437-13
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract	In the present work, a method was utilized to control the in‐situ partial hydrolysis of a diphosphonate ester in presence of a titania precursor and in function of acid content and its impact on the hybrid nanoparticles was assessed. The hydrolysis degree of organodiphosphonate ester linkers during the formation of hybrid organic‐inorganic metal oxide nanoparticles, are relatively underexplored . Quantitative solution NMR spectroscopy revealed that during the synthesis of TiO2 nanoparticles, an increase in acid concentration introduces a higher degree of partial hydrolysis of the TEPD linker into diverse acid/ester derivatives of TEPD. Increasing the HCl/Ti ratio from 1 to 3, resulted in an increase in degree of partial hydrolysis of the TEPD linker in solution from 4% to 18.8% under the here applied conditions. As a result of the difference in partial hydrolysis, the linker‐TiO2 bonding was altered. Upon subsequent drying of the colloidal TiO2 solution, different textures, at nanoscale and macroscopic scale, were obtained dependent on the HCl/Ti ratio and thus the degree of hydrolysis of TEPD. Understanding such linker‐TiO2 nanoparticle surface dynamics is crucial for making hybrid organic‐inorganic materials (i.e. (porous) metal phosphonates) employed in applications such as electronic/photonic devices, separation technology and heterogeneous catalysts.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001071673900001	Publication Date	2023-09-05
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
Impact Factor	2.9	Times cited		Open Access	OpenAccess
Notes	This work was supported by the Research Foundation-Flanders (FWO Vlaanderen) Project G.0121.17 N. The work was further supported by Hasselt University and the Research Foundation – Flanders (FWO Vlaanderen) via the Hercules project AUHL/15/2 – GOH3816 N. V. M. acknowledges the Research Foundation Flanders (FWO) for project K801621 N. B. M. R. acknowledges, Prof. Dr. Christophe Detavernier and Dr. Davy Deduystche (COCOON, Ghent University) for PXRD and VT-XRD measurements, Prof. Dr. Christophe Van De Velde (iPRACS, University of Antwerp) and Dr. Radu Ciocarlan (LADCA, University of Antwerp) for helpful discussions on PXRD measurements and Dr. Nick Gys (University of Antwerp and VITO) for ICP-OES measurements.			Approved	Most recent IF: 2.9; 2023 IF: 3.075
Call Number	UA @ admin @ c:irua:198934			Serial	8911
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Author	Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H.
Title	Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂			Type	A1 Journal article
Year	2023	Publication	Physical chemistry, chemical physics	Abbreviated Journal
Volume	25	Issue	40	Pages	27141-27150
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001076998800001	Publication Date	2023-09-29
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
Impact Factor	3.3	Times cited		Open Access
Notes				Approved	Most recent IF: 3.3; 2023 IF: 4.123
Call Number	UA @ admin @ c:irua:200284			Serial	9033
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Author	Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K.
Title	Interface thermal conductivities induced by van der Waals interactions			Type	A1 Journal article
Year	2024	Publication	Physical chemistry, chemical physics	Abbreviated Journal
Volume	26	Issue	5	Pages	4047-4051
Keywords	A1 Journal article; Condensed Matter Theory (CMT)
Abstract	The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001142323400001	Publication Date	2024-01-09
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	3.3	Times cited		Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 3.3; 2024 IF: 4.123
Call Number	UA @ admin @ c:irua:202795			Serial	9050
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Author	Gogoi, A.; Neyts, E.C.; Peeters, F.M.
Title	Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H₃O⁺ and OH- ions			Type	A1 Journal article
Year	2024	Publication	Physical chemistry, chemical physics	Abbreviated Journal
Volume	26	Issue	13	Pages	10265-10272
Keywords	A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC)
Abstract	Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001186465400001	Publication Date	2024-03-15
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
Impact Factor		Times cited		Open Access
Notes				Approved	no
Call Number	UA @ admin @ c:irua:204792			Serial	9168
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Author	Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R.
Title	On the relative stabilities of the linear and triangular forms of B₃N			Type	A1 Journal article
Year	1993	Publication	Chemical physics	Abbreviated Journal	Chem Phys
Volume	178	Issue		Pages	77-82
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	A1993MP94200006	Publication Date	2002-07-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0301-0104;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.652	Times cited	9	Open Access
Notes				Approved	CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #
Call Number	UA @ lucian @ c:irua:6150			Serial	2453
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Author	Verheijen, M.A.; Meekes, H.; Meijer, G.; Bennema, P.; de Boer, J.L.; van Smaalen, S.; Van Tendeloo, G.; Amelinckx, S.; Muto, S.; van Landuyt, J.
Title	The structure of different phases of pure C70 crystals			Type	A1 Journal article
Year	1992	Publication	Chemical physics	Abbreviated Journal	Chem Phys
Volume	166	Issue		Pages	287-297
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	A1992JQ46300026	Publication Date	2002-07-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0301-0104;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.652	Times cited	168	Open Access
Notes				Approved	PHYSICS, APPLIED 28/145 Q1 #
Call Number	UA @ lucian @ c:irua:4104			Serial	3309
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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.
Address
Corporate Author				Thesis
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	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
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	A1994NN02600016	Publication Date	2002-07-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.897	Times cited	14	Open Access
Notes				Approved	no
Call Number	UA @ lucian @ c:irua:10255			Serial	36
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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 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.
Address
Corporate Author				Thesis
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	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.
Address
Corporate Author				Thesis
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
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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.
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
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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)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000179484300017	Publication Date	2002-12-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	41	Open Access
Notes				Approved	Most recent IF: 1.815; 2002 IF: 2.526
Call Number	UA @ lucian @ c:irua:54776			Serial	262
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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)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000171066300003	Publication Date	2002-07-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	45	Open Access
Notes				Approved	Most recent IF: 1.815; 2001 IF: 2.364
Call Number	UA @ lucian @ c:irua:54775			Serial	332
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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.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000085128300013	Publication Date	2002-07-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	130	Open Access
Notes				Approved	Most recent IF: 1.815; 2000 IF: 2.364
Call Number	UA @ lucian @ c:irua:103956			Serial	499
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Author	Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G.
Title	Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH₄			Type	A1 Journal article
Year	2004	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	398	Issue	1-3	Pages	276-282
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000224720300050	Publication Date	2004-10-12
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	45	Open Access
Notes				Approved	Most recent IF: 1.815; 2004 IF: 2.438
Call Number	UA @ lucian @ c:irua:103720			Serial	507
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Author	Bittencourt, C.; Felten, A.; Ghijsen, J.; Pireaux, J.-J.; Drube, W.; Erni, R.; Van Tendeloo, G.
Title	Decorating carbon nanotubes with nickel nanoparticles			Type	A1 Journal article
Year	2007	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	436	Issue	4/6	Pages	368-372
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000245302000013	Publication Date	2007-01-28
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	78	Open Access
Notes	Ia-Sfs; Pai 5/1			Approved	Most recent IF: 1.815; 2007 IF: 2.207
Call Number	UA @ lucian @ c:irua:64310			Serial	611
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Author	Lamoen, D.; Parrinello, M.
Title	Geometry and electronic structure of porphyrines and porphyrazines			Type	A1 Journal article
Year	1996	Publication	Chemical Physics Letters	Abbreviated Journal	Chem Phys Lett
Volume	248	Issue		Pages	309
Keywords	A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	A1996TR41900002	Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.897	Times cited	46	Open Access
Notes				Approved	CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 #
Call Number	UA @ lucian @ c:irua:15821			Serial	1329
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Author	Colomer, J.F.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Willems, I.; Konya, Z.; Fonseca, A.; Laurent, C.; Nagy, J.B.
Title	Large-scale synthesis of single-wall carbon nanotubes by catalytic chemical vapor deposition (CCVD) method			Type	A1 Journal article
Year	2000	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	317	Issue	1-2	Pages	83-89
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	The large-scale production of single-wall carbon nanotubes (SWNTs) is reported. Large quantities of SWNTs can be synthesised by catalytic decomposition of methane over well-dispersed metal particles supported on MgO at 1000 degrees C. The thus produced SWNTs can be separated easily from the support by a simple acidic treatment to obtain a product with high yields (70-80%) of SWNTs. Because the typical synthesis time is 10 min, 1 g of SWNTs can be synthesised per day by this method. The SWNTs are characterized by high-resolution transmission electron microscopy and by Raman spectroscopy, showing the quality and the quantity of products. (C) 2000 Elsevier Science B.V. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000085128300015	Publication Date	2002-07-26
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	344	Open Access
Notes				Approved	Most recent IF: 1.815; 2000 IF: 2.364
Call Number	UA @ lucian @ c:irua:103957			Serial	1782
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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.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000273782600010	Publication Date	2010-01-05
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	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	Bittencourt, C.; Ke, X.; Van Tendeloo, G.; Tagmatarchis, N.; Guttmann, P.
Title	NEXAFS spectromicroscopy of suspended carbon nanohorns			Type	A1 Journal article
Year	2013	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	587	Issue		Pages	85-87
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	We demonstrate that near-edge X-ray-absorption fine-structure spectroscopy combined with full-field transmission X-ray microscopy can be used to study the electronic structure of suspended carbon nanohorns. Based on reports of electronic structure calculations additional spectral features observed in the π region of the NEXAFS spectrum recorded on the carbon nanohorns were associated to the presence of the pentagonal rings and the folding of the graphene sheet.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000326104500016	Publication Date	2013-09-18
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	4	Open Access
Notes	Fp7; Countatoms;			Approved	Most recent IF: 1.815; 2013 IF: 1.991
Call Number	UA @ lucian @ c:irua:111592			Serial	2339
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Author	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.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000327721000024	Publication Date	2013-10-27
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	14	Open Access
Notes				Approved	Most recent IF: 1.815; 2013 IF: 1.991
Call Number	UA @ lucian @ c:irua:112775			Serial	2439
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Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
Title	On the structure, stability and infrared spectrum of B₂N, B₂N⁺, B₂N^-, BO, B₂O and B₂N₂			Type	A1 Journal article
Year	1992	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	193	Issue	4	Pages	243-250
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	A1992HZ32800007	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	42	Open Access
Notes				Approved	no
Call Number	UA @ lucian @ c:irua:4194			Serial	2455
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Author	Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.;
Title	Platinum and palladium on carbon nanotubes : experimental and theoretical studies			Type	A1 Journal article
Year	2013	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	571	Issue		Pages	44-48
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000319109900007	Publication Date	2013-04-06
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	23	Open Access
Notes	Countatoms; Cost			Approved	Most recent IF: 1.815; 2013 IF: 1.991
Call Number	UA @ lucian @ c:irua:108706			Serial	2650
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Author	Bittencourt, C.; Hecq, M.; Felten, A.; Pireaux, J.J.; Ghijsen, J.; Felicissimo, M.P.; Rudolf, P.; Drube, W.; Ke, X.; Van Tendeloo, G.
Title	Platinumcarbon nanotube interaction			Type	A1 Journal article
Year	2008	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	462	Issue	4/6	Pages	260-264
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	The interaction between evaporated Pt and pristine or oxygen-plasma-treated multiwall carbon nanotubes (CNTs) is investigated. Pt is found to nucleate at defect sites, whether initially present or introduced by oxygen plasma treatment. The plasma treatment induces a uniform dispersion of Pt nanoparticles at the CNT surface. The absence of additional features in the C 1s core level spectrum indicates that no mixed PtC phase is formed. The formation of COPt bonds at the cluster-CNT interface is suggested to reduce the electronic interaction between Pt nanoparticles and the CNT surface.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000258830900025	Publication Date	2008-07-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	62	Open Access
Notes	Pai			Approved	Most recent IF: 1.815; 2008 IF: 2.169
Call Number	UA @ lucian @ c:irua:76489			Serial	2652
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Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
Title	Potential energy surface of B₄ and the total atomization energies of B₂, B₃ and B₄			Type	A1 Journal article
Year	1992	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	189	Issue	6	Pages	529-536
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	A1992HF18100008	Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.897	Times cited	50	Open Access
Notes				Approved	no
Call Number	UA @ lucian @ c:irua:4193			Serial	2685
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Author	Pierard, N.; Fonseca, A.; Konya, Z.; Willems, I.; Van Tendeloo, G.; Nagy, J.B.
Title	Production of short carbon nanotubes with open tips by ball milling			Type	A1 Journal article
Year	2001	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	335	Issue		Pages	1-8
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000167018700001	Publication Date	2002-10-31
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.815	Times cited	203	Open Access
Notes				Approved	Most recent IF: 1.815; 2001 IF: 2.364
Call Number	UA @ lucian @ c:irua:54774			Serial	2725
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Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
Title	The rotational partition function of the symmetric top and the effect of K doubling thereon			Type	A1 Journal article
Year	1991	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	187	Issue		Pages	375-386
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	A1991GX46000006	Publication Date	0000-00-00
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0009-2614	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.897	Times cited	6	Open Access
Notes				Approved	MATERIALS SCIENCE, MULTIDISCIPLINARY 38/271 Q1 # METALLURGY & METALLURGICAL ENGINEERING 2/73 Q1 #
Call Number	UA @ lucian @ c:irua:713			Serial	2931
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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)
Abstract
Address
Corporate Author				Thesis
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	Massobrio, C.; Djimbi, D.M.; Matsubara, M.; Scipioni, R.; Boero, M.
Title	Stability of Ge₁₂C₄₈ and Ge₂₀C₄₀ heterofullerenes : a first principles molecular dynamics study			Type	A1 Journal article
Year	2013	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	556	Issue		Pages	163-167
Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract	By using first-principles molecular dynamics, we address the issue of structural stability for the C-60 Ge-m(m) family of doped heterofullerenes through a set of calculations targeting C48Ge12 and C40Ge20. Three kinds of theoretical tools are employed: (a) static structural optimization, (b) a bonding analysis based on localized orbitals (Wannier wavefunctions and centers) and (c) first-principles molecular dynamics at finite temperature. This latter tool allows concluding that the segregated form of C40Ge20 is less stable than its Si-based counterpart. However, the non-segregated forms of C40Ge20 and C40Si20 have comparable stabilities at finite temperatures. (C) 2012 Elsevier B. V. All rights reserved.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000313644100032	Publication Date	2012-11-28
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	3	Open Access
Notes				Approved	Most recent IF: 1.815; 2013 IF: 1.991
Call Number	UA @ lucian @ c:irua:110085			Serial	3132
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Author	Martin, J.M.L.; François, J.P.; Gijbels, R.; Almlöf, J.
Title	Structure and infrared spectroscopy of the C₁₁ molecule			Type	A1 Journal article
Year	1991	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
Volume	187	Issue		Pages	367-386
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	A1991GX46000005	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	42	Open Access
Notes				Approved
Call Number	UA @ lucian @ c:irua:718			Serial	3281
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