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	Author	Serrano-Montes, A.B.; Langer, J.; Henriksen-Lacey, M.; Jimenez de Aberasturi, D.; Solís, D.M.; Taboada, J.M.; Obelleiro, F.; Sentosun, K.; Bals, S.; Bekdemir, A.; Stellacci, F.; Liz-Marzán, L.M.
	Title	Gold Nanostar-Coated Polystyrene Beads as Multifunctional Nanoprobes for SERS Bioimaging			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	20860-20868
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Hybrid colloidal nanocomposites comprising polystyrene beads and plasmonic gold nanostars are reported as multifunctional optical nanoprobes. Such self-assembled structures are excellent Raman enhancers for bio-applications as they feature plasmon modes in the near infrared “first biological transparency window”. In this proof of concept study, we used 4- mercaptobenzoic acid as a Raman-active molecule to optimize the density of gold nanostars on polystyrene beads, improving SERS performance and thereby allowing in vitro cell culture imaging. Interestingly, intermediate gold nanostar loadings were found to yield higher SERS response, which was confirmed by electromagnetic modeling. These engineered hybrid nanostructures notably improve the possibilities of using gold nanostars as SERS tags. Additionally, when fluorescently labeled polystyrene bead are used as colloidal carriers, the composite particles can be applied as promising tools for multimodal bioimaging.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000384034600045	Publication Date	2016-05-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	64	Open Access	OpenAccess
	Notes	Funding is acknowledged from the European Commission (Grant #310445-2 SAVVY), the European Research Council (ERC Advanced Grant #267867 Plasmaquo, and ERC Starting Grant #335078 Colouratom) and the Spanish MINECO (Project MAT2013-46101-R). We thank IKERLAT Polymers for the non-fluorescent PS beads and Prof. Juan Mareque, Prof. Soledad Penades and Dr. Sergio Moya (CIC biomagune) for borrowing various cell lines. D.M.S., J.M.T, and F.O. acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish MINECO (Projects MAT2014-58201-C2-1-R, MAT2014- 58201-C2-2-R), from the ERDF and the Galician Regional Government under agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC), and from the ERDF and the Extremadura Regional Government (Junta de Extremadura) under Project IB13185. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ; ECAS_Sara;			Approved	Most recent IF: 4.536
	Call Number	c:irua:133952			Serial	4082
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	Author	Salzmann, B.B.V.; Wit, J. de; Li, C.; Arenas-Esteban, D.; Bals, S.; Meijerink, A.; Vanmaekelbergh, D.
	Title	Two-Dimensional CdSe-PbSe Heterostructures and PbSe Nanoplatelets: Formation, Atomic Structure, and Optical Properties			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	126	Issue	3	Pages	1513-1522
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000744909200001	Publication Date	2022-01-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	12	Open Access	OpenAccess
	Notes	H. Meeldijk is kindly acknowledged for helping with electron microscopy at Utrecht University. T. Prins is kindly acknowledged for useful discussions. B.B.V.S. and D.V. acknowledge the Dutch NWO for financial support via the TOP-ECHO Grant No. 715.016.002. D.V. acknowledges financial support from the European ERC Council, ERC Advanced Grant 692691 “First Step”. J.W. and A.M. acknowledge financial support from the project CHEMIE.PGT.2019.004 of TKI/ Topsector Chemie, which is partly financed by the Dutch NWO. S.B, C.L., and D.A.E. acknowledge financial support from the European ERC Council, ERC Consolidator Grant realnano No. 815128. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant No. 731019 (EUSMI). sygmaSB			Approved	Most recent IF: 3.7
	Call Number	EMAT @ emat @c:irua:185454			Serial	6953
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	Author	Rogolino, A.; Claes, N.; Cizaurre, J.; Marauri, A.; Jumbo-Nogales, A.; Lawera, Z.; Kruse, J.; Sanroman-Iglesias, M.; Zarketa, I.; Calvo, U.; Jimenez-Izal, E.; Rakovich, Y.P.; Bals, S.; Matxain, J.M.; Grzelczak, M.
	Title	Metal-polymer heterojunction in colloidal-phase plasmonic catalysis			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	13	Issue	10	Pages	2264-2272
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Plasmonic catalysis in the colloidal phase requires robust surface ligands that prevent particles from aggregation in adverse chemical environments and allow carrier flow from reagents to nanoparticles. This work describes the use of a water-soluble conjugated polymer comprising a thiophene moiety as a surface ligand for gold nanoparticles to create a hybrid system that, under the action of visible light, drives the conversion of the biorelevant NAD+ to its highly energetic reduced form NADH. A combination of advanced microscopy techniques and numerical simulations revealed that the robust metal-polymer heterojunction, rich in sulfonate functional groups, directs the interaction of electron-donor molecules with the plasmonic photocatalyst. The tight binding of polymer to the gold surface precludes the need for conventional transition-metal surface cocatalysts, which were previously shown to be essential for photocatalytic NAD(+) reduction but are known to hinder the optical properties of plasmonic nanocrystals. Moreover, computational studies indicated that the coating polymer fosters a closer interaction between the sacrificial electron-donor triethanolamine and the nanoparticles, thus enhancing the reactivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000776518000001	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited	1	Open Access	OpenAccess
	Notes	This work was supported by grant PID2019-111772RB-I00 funded by MCIN/AEI/10.13039/501100011033 and grant IT 1254-19 funded by Basque Government. The authors acknowledge the financial support of the European Commission (EUSMI, Grant 731019). S.B. is grateful to the European Research Council (ERC-CoG-2019 815128). The authors acknowledge the contributions by Dr. Adrian Pedrazo Tardajos related to sample support and electron microscopy experiments.; realnano;sygmaSB			Approved	Most recent IF: 5.7
	Call Number	UA @ admin @ c:irua:188008			Serial	7062
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	Author	Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	6592-6603
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000351970800015	Publication Date	2015-03-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125544			Serial	171
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	Author	Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	38	Pages	19442-19453
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000330162500022	Publication Date	2013-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:114855			Serial	170
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	Author	Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F.
	Title	Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	33	Pages	16619-16624
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000294077000047	Publication Date	2011-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	46	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91715			Serial	3024
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	Author	Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N.
	Title	Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001)			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	9845-9850
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354339000020	Publication Date	2015-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	3	Open Access
	Notes	; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126370			Serial	2947
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	Author	Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
	Title	Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	15	Pages	4818-4823
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000288401200060	Publication Date	2011-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:89858			Serial	1543
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	Author	Neyts, E.C.; Bogaerts, A.
	Title	Numerical study of the size-dependent melting mechanisms of nickel nanoclusters			Type	A1 Journal article
	Year	2009	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	113	Issue	7	Pages	2771-2776
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.536; 2009 IF: 4.224
	Call Number	UA @ lucian @ c:irua:76495			Serial	2410
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	Author	Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M.
	Title	Boron nitride mono layer : a strain-tunable nanosensor			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	25	Pages	13261-13267
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000321236400041	Publication Date	2013-06-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	38	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ;			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109829			Serial	249
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	Author	Nayuk, R.; Zacher, D.; Schweins, R.; Wiktor, C.; Fischer, R.A.; Van Tendeloo, G.; Huber, K.
	Title	Modulated formation of MOF-5 nanoparticles : a SANS analysis			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	10	Pages	6127-6135
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301509600020	Publication Date	2012-02-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:97789			Serial	2163
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	Author	Mernissi Cherigui, E.A.; Sentosun, K.; Bouckenooge, P.; Vanrompay, H.; Bals, S.; Terryn, H.; Ustarroz, J.
	Title	A Comprehensive Study of the Electrodeposition of Nickel Nanostructures from Deep Eutectic Solvents: Self-Limiting Growth by Electrolysis of Residual Water			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	121	Pages	9337-9347
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride – urea (1:2 ChCl-U) deep eutectic solvent (DES). By combining electrochemical techniques with ex-situ FE-SEM, XPS, HAADF-STEM and EDX, the electrochemical processes occurring during nickel deposition were better understood. Special attention was given to the interaction between the solvent and the growing nickel nanoparticles. The application of a suffciently negative potential results into the electrocatlytic hydrolisis of residual water in the DES, which leads to the formation of a mixed layer of Ni/Ni(OH)2(ads). In addition, hydrogen bonds between hydroxide species and the DES components could be formed, quenching the growth of the nickel clusters favouring their aggregation. Due to these processes, a highly dense distribution of nickel nanostructures can be obtained within a wide potential range. Understanding the role of residual water and the interactions at the interface during metal electrodeposition from DESs is essential to produce supported nanostructures in a controllable way for a broad range of applications and technologies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000400881100027	Publication Date	2017-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	66	Open Access	OpenAccess
	Notes	E.A. Mernissi Cherigui acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). H.V. gratefully acknowledges financial support by the Flemish Fund for Scientific Research (FWO Vlaanderen). Finally, J. Ustarroz acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @ c:irua:142208UA @ admin @ c:irua:142208			Serial	4551
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	Author	Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P.
	Title	Unveiling the electronic structure of pseudotetragonal WO₃ thin films			Type	A1 Journal article
	Year	2023	Publication	The journal of physical chemistry letters	Abbreviated Journal
	Volume	14	Issue	32	Pages	7208-7214
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001044522400001	Publication Date	2023-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.7; 2023 IF: 9.353
	Call Number	UA @ admin @ c:irua:198391			Serial	8951
Permanent link to this record



	Author	Martin, J.M.L.; François, J.P.; Gijbels, R.
	Title	Accurate ab initio quartic force fields and thermochemistry of FNO and CINO			Type	A1 Journal article
	Year	1994	Publication	The journal of physical chemistry	Abbreviated Journal
	Volume	98	Issue	44	Pages	11394-11400
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	A1994PP89400022	Publication Date	2005-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3654;1541-5740;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	21	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:12310			Serial	44
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	Author	Mai, H.H.; Kaydashev, V.E.; Tikhomirov, V.K.; Janssens, E.; Shestakov, M.V.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Moshchalkov, V.V.; Lievens, P.
	Title	Nonlinear optical properties of Ag nanoclusters and nanoparticles dispersed in a glass host			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	29	Pages	15995-16002
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The nonlinear absorption of Ag atomic clusters and nanoparticles dispersed in a transparent oxyfluoride glass host has been studied. The as-prepared glass, containing 0.15 atom % Ag, shows an absorption band in the UV/violet attributed to the presence of amorphous Ag atomic nanoclusters with an average size of 1.2 nm. Upon heat treatment the Ag nanoclusters coalesce into larger nanoparticles that show a surface plasmon absorption band in the visible. Open aperture z-scan experiments using 480 nm nanosecond laser pulses demonstrated nonsaturated and saturated nonlinear absorption with large nonlinear absorption indices for the Ag nanoclusters and nanoparticles, respectively. These properties are promising, e.g., for applications in optical limiting and objects contrast enhancement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000339540700049	Publication Date	2014-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	43	Open Access
	Notes	FWO; Methusalem; funding from the European Research Council under the seventh Framework Program (FP7); ERC Grant 246791 COUNTATOMS and the EC project IFOX.			Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:118626			Serial	2353
Permanent link to this record



	Author	Liu, S.; Cool, P.; Collart, O.; van der Voort, P.; Vansant, E.F.; Lebedev, O.I.; Van Tendeloo, G.; Jiang, M.
	Title	The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent			Type	A1 Journal article
	Year	2003	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	107	Issue		Pages	10405-10411
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000185401900013	Publication Date	2003-09-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	134	Open Access
	Notes				Approved	Most recent IF: 3.177; 2003 IF: 3.679
	Call Number	UA @ lucian @ c:irua:46264			Serial	1643
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	Author	Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
	Title	Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials			Type	A1 Journal article
	Year	2002	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	106	Issue		Pages	4470-4476
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000175356900019	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 3.177; 2002 IF: 3.611
	Call Number	UA @ lucian @ c:irua:46279			Serial	1811
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	Author	Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P.
	Title	Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	121	Pages	26275-26286
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Anatase nanosheets with exposed {001} facets have gained increasing interest for photocatalytic applications. To fully understand the structure-to-activity relation, combined experimental and computational methods have been exploited. Anatase nanosheets were prepared under hydrothermal conditions in the presence of fluorine ions. High resolution scanning transmission electron microscopy was used to fully characterize the synthesized material, confirming the TiO2 nanosheet morphology. Moreover, the surface structure and composition of a single nanosheet could be determined by annular bright-field scanning transmission electron microscopy (ABF-STEM) and STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed {001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+ species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species. Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the {001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms near the surface, show only a low photocatalytic activity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000417228500017	Publication Date	2017-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	20	Open Access	OpenAccess
	Notes	The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara;			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240			Serial	4771
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	Author	Kurttepeli, M.; Deng, S.; Verbruggen, S.W.; Guzzinati, G.; Cott, D.J.; Lenaerts, S.; Verbeeck, J.; Van Tendeloo, G.; Detavernier, C.; Bals, S.
	Title	Synthesis and characterization of photoreactive TiO₂carbon nanosheet composites			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	36	Pages	21031-21037
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	We report the atomic layer deposition of titanium dioxide on carbon nanosheet templates and investigate the effects of postdeposition annealing in a helium environment using different characterization techniques. The crystallization of the titanium dioxide coating upon annealing is observed using in situ X-ray diffraction. The (micro)structural characterization of the films is carried out by scanning electron microscopy and advanced transmission electron microscopy techniques. Our study shows that the annealing of the atomic layer deposition processed and carbon nanosheets templated titanium dioxide layers in helium environment resulting in the formation of a porous, nanocrystalline and photocatalytically active titanium dioxide-carbon nanosheet composite film. Such composites are suitable for photocatalysis and dye-sensitized solar cells applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000341619500034	Publication Date	2014-08-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	9	Open Access	OpenAccess
	Notes	This research was funded by the Flemish research foundation FWO-Vlaanderen, by the European Research Council (Starting Grant No. 239865) and by the Special Research Fund BOF of Ghent University (GOA-01G01513). G.G, M.K., J.V., S.B., and G.V.T. acknowledge funding from the European Research Council under the seventh Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX and No. 335078 COLOURATOMS. ECASJO;; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:119085			Serial	3416
Permanent link to this record



	Author	Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M.
	Title	Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide			Type	A1 Journal article
	Year	2006	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	110	Issue	9	Pages	4030-4038
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000235944500033	Publication Date	2006-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	234	Open Access
	Notes				Approved	Most recent IF: 3.177; 2006 IF: 4.115
	Call Number	UA @ lucian @ c:irua:56988			Serial	1540
Permanent link to this record



	Author	Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C.
	Title	Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications			Type	A1 Journal article
	Year	2018	Publication	The journal of physical chemistry letters	Abbreviated Journal
	Volume	9	Issue	15	Pages	4267-4274
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000440956500020	Publication Date	2018-07-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193765			Serial	7779
Permanent link to this record



	Author	Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C.
	Title	Selective Plasma Oxidation of Ultrasmall Si Nanowires			Type	A1 Journal article
	Year	2016	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	120	Issue	120	Pages	472-477
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Device performance of Si\|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si\|SiOx nanowires at room temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000368562200057	Publication Date	2015-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	3	Open Access
	Notes	U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code.			Approved	Most recent IF: 4.536
	Call Number	c:irua:130677			Serial	4002
Permanent link to this record



	Author	Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
	Title	Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	15	Pages	8649-8656
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000302924900035	Publication Date	2012-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	32	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:98259			Serial	1542
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	Author	Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
	Title	On the c-Si\mid a-SiO₂ interface in hyperthermal Si oxidation at room temperature			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	41	Pages	21856-21863
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000309902100026	Publication Date	2012-09-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:102167			Serial	2458
Permanent link to this record



	Author	Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A.
	Title	New mechanism for oxidation of native silicon oxide			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	19	Pages	9819-9825
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx\|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000319649100032	Publication Date	2013-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:107989			Serial	2321
Permanent link to this record



	Author	Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
	Title	Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	50	Pages	24839-24848
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297947700050	Publication Date	2011-11-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	36	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:94303			Serial	273
Permanent link to this record



	Author	Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S.
	Title	Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets			Type	A1 Journal article
	Year	2023	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal
	Volume	127	Issue	20	Pages	9725-9734
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000991752700001	Publication Date	2023-05-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	2	Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ;			Approved	Most recent IF: 3.7; 2023 IF: 4.536
	Call Number	EMAT @ emat @c:irua:196971			Serial	8793
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	Author	Kato, T.; Neyts, E.C.; Abiko, Y.; Akama, T.; Hatakeyama, R.; Kaneko, T.
	Title	Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	11903-11908
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000355495600072	Publication Date	2015-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125928			Serial	1760
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	Author	Kang, J.; Sahin, H.; Peeters, F.M.
	Title	Tuning carrier confinement in the MoS₂/WS₂ lateral heterostructure			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	9580-9586
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000353930700066	Publication Date	2015-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	73	Open Access
	Notes	; This work was supported by the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship and J.K. by a FWO Pegasus Marie Curie-short Fellowship. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126381			Serial	3747
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	Author	Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H.
	Title	Single-layer Janus-type platinum dichalcogenides and their heterostructures			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	7	Pages	4549-4557
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459836900071	Publication Date	2019-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	20	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ;			Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:158617			Serial	5229
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