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	Author	Chemchuen, S.; Zhou, K.; Kabir, N.A.; Chen, Y.; Ke, X.; Van Tendeloo, G.; Verpoort, F.
	Title	Tuning metal sites of DABCO MOF for gas purification at ambient conditions			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	201	Issue	201	Pages	277-285
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Metalorganic frameworks (MOFs) have emerged as new porous materials for capture and separation of binary gas mixtures. Tuning the metal sites in MOF structures has an impact on properties, which enhance affinity of gas adsorption and selectivity (e.g., surface area, cavity, electric field, etc.). The synthesis and characterization of a M-DABCO series (M = Ni, Co, Cu, Zn) of MOFs are described in this study. The experiments were conducted using multicomponent gas mixtures and the Ideal Adsorbed Solution Theory (IAST) was applied to determine the CO2/CH4 selectivity. Experimental adsorption isotherms were fitted with a model equation to evaluate the characteristic adsorption energy (Isosteric, Qst) of this series. The Ni metal in the M-DABCO series reveals the best performance concerning CO2 adsorption and CH4/CO2 selectivity at ambient conditions based on IAST calculations. The combination of characterizations, calculations and adsorption experiments were used to discuss the metal impact on the adsorption sites in the M-DABCO series at ambient conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000345185200030	Publication Date	2014-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	38	Open Access
	Notes	246791-Countatoms			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:120473			Serial	3748
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	Author	Guerrero, A.; Pfannmöller, M.; Kovalenko, A.; Ripolles, T.S.; Heidari, H.; Bals, S.; Kaufmann, L.-D.; Bisquert, J.; Garcia-Belmonte, G.
	Title	Nanoscale mapping by electron energy-loss spectroscopy reveals evolution of organic solar cell contact selectivity			Type	A1 Journal article
	Year	2015	Publication	Organic electronics: physics, materials, applications	Abbreviated Journal	Org Electron
	Volume	16	Issue	16	Pages	227-233
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Organic photovoltaic (OPV) devices are on the verge of commercialization being long-term stability a key challenge. Morphology evolution during lifetime has been suggested to be one of the main pathways accounting for performance degradation. There is however a lack of certainty on how specifically the morphology evolution relates to individual electrical parameters on operating devices. In this work a case study is created based on a thermodynamically unstable organic active layer which is monitored over a period of one year under non-accelerated degradation conditions. The morphology evolution is revealed by compositional analysis of ultrathin cross-sections using nanoscale imaging in scanning transmission electron microscopy (STEM) coupled with electron energy-loss spectroscopy (EELS). Additionally, devices are electrically monitored in real-time using the non-destructive electrical techniques capacitance-voltage (C-V) and Impedance Spectroscopy (IS). By comparison of imaging and electrical techniques the relationship between nanoscale morphology and individual electrical parameters of device operation can be conclusively discerned. It is ultimately observed how the change in the cathode contact properties occurring after the migration of fullerene molecules explains the improvement in the overall device performance. (C) 2014 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000345649500029	Publication Date	2014-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1566-1199;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.399	Times cited	24	Open Access	OpenAccess
	Notes	287594 Sunflower; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot);			Approved	Most recent IF: 3.399; 2015 IF: 3.827
	Call Number	c:irua:122169			Serial	2267
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	Author	Chen, Z.; Tan, Z.; Ji, G.; Schryvers, D.; Ouyang, Q.; Li, Z.
	Title	Effect of interface evolution on thermal conductivity of vacuum hot pressed SiC/Al composites			Type	A1 Journal article
	Year	2015	Publication	Advanced engineering materials	Abbreviated Journal	Adv Eng Mater
	Volume	17	Issue	17	Pages	1076-1084
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The SiC/Al composites have been fabricated by a vacuum hot pressing (VHP) process in order to study the effect of interface evolution on the global thermal conductivity (TC). By optimizing the VHP parameters of sintering temperature and time, the three different kinds of SiC/Al interface configurations, that is, non-bonded, diffusion-bonded, and reaction-bonded interfaces, are formed and identified by measurement of relative density, X-ray diffraction, scanning and (high-resolution) transmission electron microscopy. The VHPed composite sintered at 655 °C for 60 min is fully dense and presents a tightly-adhered and clean SiC/Al interface at the nanoscale, the ideal diffusion-bonded interface being the most favorable for minimizing interfacial thermal resistance, which in turn results in the highest TC of around 270 W/mK.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000357680700019	Publication Date	2015-01-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1438-1656;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.319	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 2.319; 2015 IF: 1.758
	Call Number	c:irua:123000			Serial	818
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	Author	Zhang, L.-F.; Covaci, L.; Peeters, F.M.
	Title	Tomasch effect in nanoscale superconductors			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	024508
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The Tomasch effect (TE) is due to quasiparticle interference (QPI) as induced by a nonuniform superconducting order parameter, which results in oscillations in the density of states (DOS) at energies above the superconducting gap. Quantum confinement in nanoscale superconductors leads to an inhomogenerous distribution of the Cooperpair condensate, which, as we found, triggers the manifestation of a new TE. We investigate the electronic structure of nanoscale superconductors by solving the Bogoliubov-de Gennes (BdG) equations self-consistently and describe the TE determined by two types of processes, involving two-or three-subband QPIs. Both types of QPIs result in additional BCS-like Bogoliubov-quasiparticles and BCS-like energy gaps leading to oscillations in the DOS and modulated wave patterns in the local density of states. These effects are strongly related to the symmetries of the system. A reduced 4 x 4 inter-subband BdG Hamiltonian is established in order to describe analytically the TE of two-subband QPIs. Our study is relevant to nanoscale superconductors, either nanowires or thin films, Bose-Einsten condensates, and confined systems such as two-dimensional electron gas interface superconductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000348473700003	Publication Date	2015-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:123864			Serial	3670
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	Author	Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.
	Title	Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study			Type	A1 Journal article
	Year	2015	Publication	Physical review: B: condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	045413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000348762200011	Publication Date	2015-01-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	21	Open Access
	Notes	; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:123866			Serial	1377
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	Author	Lin, F.; Meng, X.; Kukueva, E.; Kus, M.; Mertens, M.; Bals, S.; Van Doorslaer, S.; Cool, P.
	Title	Novel method to synthesize highly ordered ethane-bridged PMOs under mild acidic conditions : taking advantages of phosphoric acid			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	207	Issue	207	Pages	61-70
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Highly ordered SBA-15-type ethane-bridged PMOs have been obtained by employing H3PO4 as acid to tune the pH in the presence of copolymer surfactant P123. The effects of the acidity and the addition of inorganic salt on the formation of the mesostructure are investigated. It is found that, compared with HCl, the polyprotic weak acid H3PO4 is preferable for the synthesis of highly ordered SBA-15-type ethane-bridged PMOs with larger pore size and surface areas under mild acidic conditions. Moreover, taking the advantages of the mild acidic condition, vanadium-containing SBA-15-type ethane-bridged PMOs were successfully prepared through a direct synthesis approach. The XRD, N2-sorption, UVVis and CW-EPR studies of the V-PMO show that part of the vanadium species are present in polymeric (VOV)n clusters, while part of the vanadium centers are well-dispersed and immobilized on the inner surface of the mesopores.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000350518600009	Publication Date	2015-01-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	5	Open Access	OpenAccess
	Notes	; The Erasmus Mundus CONNEC program is acknowledged for PhD funding of F.Lin. Furthermore, the authors acknowledge support by the GOA-BOF project 'Optimization of the structure-activity relation in nanoporous materials', funded by the University of Antwerp. ;			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:123910			Serial	2379
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	Author	Kelchtermans, A.; Adriaensens, P.; Slocombe, D.; Kuznetsov, V.L.; Hadermann, J.; Riskin, A.; Elen, K.; Edwards, P.P.; Hardy, A.; Van Bael, M.K.
	Title	Increasing the solubility limit for tetrahedral aluminium in ZnO:Al nanorods by variation in synthesis parameters			Type	A1 Journal article
	Year	2015	Publication	Journal of nanomaterials	Abbreviated Journal	J Nanomater
	Volume	2015	Issue	2015	Pages	1-8
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Nanocrystalline ZnO:Al nanoparticles are suitable building blocks for transparent conductive layers. As the concentration of substitutional tetrahedral Al is an important factor for improving conductivity, here we aim to increase the fraction of substitutional Al. To this end, synthesis parameters of a solvothermal reaction yielding ZnO:Al nanorods were varied. A unique set of complementary techniques was combined to reveal the exact position of the aluminium ions in the ZnO lattice and demonstrated its importance in order to evaluate the potential of ZnO:Al nanocrystals as optimal building blocks for solution deposited transparent conductive oxide layers. Both an extension of the solvothermal reaction time and stirring during solvothermal treatment result in a higher total tetrahedral aluminium content in the ZnO lattice. However, only the longer solvothermal treatment effectively results in an increase of the substitutional positions aimed for.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000358516300001	Publication Date	2015-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1687-4110;1687-4129;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.871	Times cited	2	Open Access
	Notes	FWO; Methusalem			Approved	Most recent IF: 1.871; 2015 IF: 1.644
	Call Number	c:irua:124426			Serial	1600
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	Author	Huygh, S.; Neyts, E.C.
	Title	Adsorption of C and CH_x radicals on anatase (001) and the influence of oxygen vacancies			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	4908-4921
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000350840700052	Publication Date	2015-02-18
	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	13	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:124909			Serial	63
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	Author	van der Stam, W.; Berends, A.C.; Rabouw, F.T.; Willhammar, T.; Ke, X.; Meeldijk, J.D.; Bals, S.; de Donega, C.M.
	Title	Luminescent CuInS₂ quantum dots by partial cation exchange in Cu_2-xS nanocrystals			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	621-628
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Here, we show successful partial cation exchange reactions in Cu2-xS nanocrystals (NCs) yielding luminescent CuInS2 (CIS) NCs. Our approach of mild reaction conditions ensures slow Cu extraction rates, which results in a balance with the slow In incorporation rate. With this method, we obtain CIS NCs with photoluminescence (PL) far in the near-infrared (NIR), which cannot be directly synthesized by currently available synthesis protocols. We discuss the factors that favor partial, self-limited cation exchange from Cu2-xS to CIS NCs, rather than complete cation exchange to In2S3. The product CIS NCs have the wurtzite crystal structure, which is understood in terms of conservation of the hexagonal close packing of the anionic sublattice of the parent NCs into the product NCs. These results are an important step toward the design of CIS NCs with sizes and shapes that are not attainable by direct synthesis protocols and may thus impact a number of potential applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000348618400028	Publication Date	2014-12-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	119	Open Access	OpenAccess
	Notes	335078 Colouratom; 262348 Esmi; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:125291			Serial	1858
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	Author	Deng, S.; Kurttepeli, M.; Cott, D.J.; Bals, S.; Detavernier, C.
	Title	Porous nanostructured metal oxides synthesized through atomic layer deposition on a carbonaceous template followed by calcination			Type	A1 Journal article
	Year	2015	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	3	Issue	3	Pages	2642-2649
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Porous metal oxides with nano-sized features attracted intensive interest in recent decades due to their high surface area which is essential for many applications, e.g. Li ion batteries, photocatalysts, fuel cells and dye-sensitized solar cells. Various approaches have so far been investigated to synthesize porous nanostructured metal oxides, including self-assembly and template-assisted synthesis. For the latter approach, forests of carbon nanotubes are considered as particularly promising templates, with respect to their one-dimensional nature and the resulting high surface area. In this work, we systematically investigate the formation of porous metal oxides (Al2O3, TiO2, V2O5 and ZnO) with different morphologies using atomic layer deposition on multi-walled carbon nanotubes followed by post-deposition calcination. X-ray diffraction, scanning electron microscopy accompanied by X-ray energy dispersive spectroscopy and transmission electron microscopy were used for the investigation of morphological and structural transitions at the micro- and nano-scale during the calcination process. The crystallization temperature and the surface coverage of the metal oxides and the oxidation temperature of the carbon nanotubes were found to produce significant influence on the final morphology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000348990500019	Publication Date	2014-12-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488;2050-7496;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	23	Open Access	OpenAccess
	Notes	Fwo; 239865 Cocoon; 335078 Colouratoms; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 8.867; 2015 IF: 7.443
	Call Number	c:irua:125298			Serial	2673
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	Author	Rehor, I.; Lee, K.L.; Chen, K.; Hajek, M.; Havlik, J.; Lokajova, J.; Masat, M.; Slegerova, J.; Shukla, S.; Heidari, H.; Bals, S.; Steinmetz, N.F.; Cigler, P.
	Title	Plasmonic nanodiamonds : targeted coreshell type nanoparticles for cancer cell thermoablation			Type	A1 Journal article
	Year	2015	Publication	Advanced healthcare materials	Abbreviated Journal	Adv Healthc Mater
	Volume	4	Issue	4	Pages	460-468
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Targeted biocompatible nanostructures with controlled plasmonic and morphological parameters are promising materials for cancer treatment based on selective thermal ablation of cells. Here, coreshell plasmonic nanodiamonds consisting of a silica-encapsulated diamond nanocrystal coated in a gold shell are designed and synthesized. The architecture of particles is analyzed and confirmed in detail using electron tomography. The particles are biocompatibilized using a PEG polymer terminated with bioorthogonally reactive alkyne groups. Azide-modified transferrin is attached to these particles, and their high colloidal stability and successful targeting to cancer cells overexpressing the transferrin receptor are demonstrated. The particles are nontoxic to the cells and they are readily internalized upon binding to the transferrin receptor. The high plasmonic cross section of the particles in the near-infrared region is utilized to quantitatively ablate the cancer cells with a short, one-minute irradiation by a pulse 750-nm laser.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000349961600014	Publication Date	2015-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2192-2640;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.11	Times cited	30	Open Access	OpenAccess
	Notes	335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 5.11; 2015 IF: 5.797
	Call Number	c:irua:125375			Serial	2647
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	Author	Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M.
	Title	Hexagonal A1N : dimensional-crossover-driven band-gap transition			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	085430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000350319200020	Publication Date	2015-02-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	99	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125416			Serial	1421
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	Author	Petrovic, M.D.; Peeters, F.M.
	Title	Fano resonances in the conductance of graphene nanoribbons with side gates			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	035444
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The control of side gates on the quantum electron transport in narrow graphene ribbons of different widths and edge types (armchair and zigzag) is investigated. The conductance exhibits Fano resonances with varying side gate potential. Resonant and antiresonant peaks in the conductance can be associated with the eigenstates of a closed system, and these peaks can be accurately fitted with a Fano line shape. The local density of states (LDOS) and the electron current show a specific behavior at these resonances, which depends on the ribbon edge type. In zigzag ribbons, transport is dominated by intervalley scattering, which is reflected in the transmission functions of individual modes. The side gates induce p-n interfaces near the edges at which the LDOS exhibits peaks. Near the resonance points, the electron current flows uniformly through the constriction, while near the antiresonances it creates vortices. In the armchair ribbons the LDOS spreads in areas of high potential, with current flowing near the edges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351217900005	Publication Date	2015-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	17	Open Access
	Notes	; This work was supported by the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125422			Serial	1172
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	Author	McCalla, E.; Abakumov, A.; Rousse, G.; Reynaud, M.; Sougrati, M.T.; Budic, B.; Mahmoud, A.; Dominko, R.; Van Tendeloo, G.; Hermann, R.P.; Tarascon, J.M.;
	Title	Novel complex stacking of fully-ordered transition metal layers in Li₄FeSbO₆ materials			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	1699-1708
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	As part of a broad project to explore Li4MM'O-6 materials (with M and M' being selected from a wide variety of metals) as positive electrode materials for Li-ion batteries, the structures of Li4FeSbO6 materials with both stoichiometric and slightly deficient lithium contents are studied here. For lithium content varying from 3.8 to 4.0, the color changes from yellow to black and extra superstructure peaks are seen in the XRD patterns. These extra peaks appear as satellites around the four superstructure peaks affected by the stacking of the transition metal atoms. Refinements of both XRD and neutron scattering patterns show a nearly perfect ordering of Li, Fe, and Sb in the transition metal layers of all samples, although these refinements must take the stacking faults into account in order to extract information about the structure of the TM layers. The structure of the most lithium rich sample, where the satellite superstructure peaks are seen, was determined with the help of HRTEM, XRD, and neutron scattering. The satellites arise due to a new stacking sequence where not all transition metal layers are identical but instead two slightly different compositions stack in an AABB sequence giving a unit cell that is four times larger than normal for such monoclinic layered materials. The more lithium deficient samples are found to contain metal site vacancies based on elemental analysis and Mossbauer spectroscopy results. The significant changes in physical properties are attributed to the presence of these vacancies. This study illustrates the great importance of carefully determining the final compositions in these materials, as very small differences in compositions may have large impacts on structures and properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000350919000032	Publication Date	2015-02-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:125469			Serial	2373
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	Author	Struzzi, C.; Erbahar, D.; Scardamaglia, M.; Amati, M.; Gregoratti, L.; Lagos; Van Tendeloo, G.; Snyders, R.; Ewels, C.; Bittencourt, C.
	Title	Selective decoration of isolated carbon nanotubes by potassium evaporation : scanning photoemission microscopy and density functional theory			Type	A1 Journal article
	Year	2015	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	3	Issue	3	Pages	2518-2527
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Site selective doping of aligned carbon nanostructures represents a promising approach for their implementation in actual devices. In the present work we report on alkali metals decoration on low density vertically aligned carbon nanotubes, disclosing the possibility of engineering site selective depositions of potassium atoms on the carbon systems. Photoemission measurements were combined with microscopy demonstrating the effective spatial control of alkali deposition. The changes of electronic structures of locally doped carbon regions were studied by exploiting the ability of the scanning photoemission microscopy technique. From the analysis of experimental data supported by theoretical calculations, we show the tuning of the charge transfer from potassium to carbon atoms belonging to neighboring nanotubes or along the same tube structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000350984200011	Publication Date	2014-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526;2050-7534;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.256	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 5.256; 2015 IF: 4.696
	Call Number	c:irua:125496			Serial	2963
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	Author	Leenaerts, O.; Schoeters, B.; Partoens, B.
	Title	Stable kagome lattices from group IV elements			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	115202
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351900700003	Publication Date	2015-03-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	12	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government – department EWI. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125516			Serial	3144
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	Author	Zalipaev, V.; Linton, C.M.; Croitoru, M.D.; Vagov, A.
	Title	Resonant tunneling and localized states in a graphene monolayer with a mass gap			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	085405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study tunneling of quasiparticles through potential barriers in a graphene monolayer with the mass gap using a semiclassical (WKB) approach. The main equations are derived in away similar to the WKB theory for the Schrodinger equation, which allows for explicit solutions at all orders. The analog of the classical action is used to distinguish types of possible stationary states in the system. The analysis focuses on the resonant scattering and the hole states localized in the vicinity of a barrier that are often overlooked. The scattering coefficients for the physically interesting limits are obtained by matching the WKB approximation with the known solutions at turning points. The localized states demonstrate unconventional properties and lead to alterations of the single particle density of states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351773900004	Publication Date	2015-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes	; M.D.C. acknowledges the Belgian Science Policy (BELSPO Back to Belgium Grant). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125523			Serial	2891
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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	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	Nishio, K.; Lu, A.K.A.; Pourtois, G.
	Title	Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	165303
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000352986700002	Publication Date	2015-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125998			Serial	1852
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	Author	Li, M.R.; Croft, M.; Stephens, P.W.; Ye, M.; Vanderbilt, D.; Retuerto, M.; Deng, Z.; Grams, C.P.; Hemberger, J.; Hadermann, J.; Li, W.M.; Jin, C.Q.; Saouma, F.O.; Jang, J.I.; Akamatsu, H.; Gopalan, V.; Walker, D.; Greenblatt, M.;
	Title	Mn₂FeWO₆ : a new Ni₃TeO₆-type polar and magnetic oxide			Type	A1 Journal article
	Year	2015	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume	27	Issue	27	Pages	2177-2181
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Mn22+Fe2+W6+O6, a new polar magnetic phase, adopts the corundum-derived Ni3TeO6-type structure with large spontaneous polarization (P-S) of 67.8 mu C cm-2, complex antiferromagnetic order below approximate to 75 K, and field-induced first-order transition to a ferrimagnetic phase below approximate to 30 K. First-principles calculations predict a ferrimagnetic (udu) ground state, optimal switching path along the c-axis, and transition to a lower energy udu-udd magnetic double cell.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000352548900004	Publication Date	2015-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited	32	Open Access
	Notes				Approved	Most recent IF: 19.791; 2015 IF: 17.493
	Call Number	c:irua:126002			Serial	3545
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	Author	Filippousi, M.; Turner, S.; Katsikini, M.; Pinakidou, F.; Zamboulis, D.; Pavlidou, E.; Van Tendeloo, G.
	Title	Direct observation and structural characterization of natural and metal ion-exchanged HEU-type zeolites			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	210	Issue	210	Pages	185-193
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The atomic structure of natural HEU-type zeolite and two ion-exchanged variants of the zeolite, Ag+ (Ag-HEU) and Zn2+ (Zn-HEU) ion exchanged HEU-type zeolites, are investigated using advanced transmission electron microscopy techniques in combination with X-ray powder diffraction and X-ray absorption fine structure measurements. In both ion-exchanged materials, loading of the natural HEU zeolite is confirmed. Using low-voltage, aberration-corrected transmission electron microscopy at low-dose conditions, the local crystal structure of natural HEU-type zeolite is determined and the interaction of the ion-exchanged natural zeolites with the Ag+ and Zn2+ ions is studied. In the case of Ag-HEU, the presence of Ag+ ions and clusters at extra-framework sites as well as Ag nanoparticles has been confirmed. The Ag nanoparticles are preferentially positioned at the zeolite surface. For Zn-HEU, no large Zn(O) nanopartides are present, instead, the HEU channels are evidenced to be decorated by small Zn(O) clusters. (c) 2015 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000353733300024	Publication Date	2015-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	5	Open Access
	Notes	246791 Countatoms; Iap-Pai; Fwo			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:126006			Serial	715
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	Author	Blandy, J.N.; Abakumov, A.M.; Christensen, K.E.; Hadermann, J.; Adamson, P.; Cassidy, S.J.; Ramos, S.; Free, D.G.; Cohen, H.; Woodruff, D.N.; Thompson, A.L.; Clarke, S.J.;
	Title	Soft chemical control of the crystal and magnetic structure of a layered mixed valent manganite oxide sulfide			Type	A1 Journal article
	Year	2015	Publication	APL materials	Abbreviated Journal	Apl Mater
	Volume	3	Issue	3	Pages	041520
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Oxidative deintercalation of copper ions from the sulfide layers of the layered mixed-valent manganite oxide sulfide Sr2MnO2Cu1.5S2 results in control of the copper-vacancy modulated superstructure and the ordered arrangement of magnetic moments carried by the manganese ions. This soft chemistry enables control of the structures and properties of these complex materials which complement mixed-valent perovskite and perovskite-related transition metal oxides. (C) 2015 Author(s).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353828400027	Publication Date	2015-04-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-532X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.335	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 4.335; 2015 IF: NA
	Call Number	c:irua:126021			Serial	3049
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	Author	Warwick, M.E.A.; Kaunisto, K.; Barreca, D.; Carraro, G.; Gasparotto, A.; Maccato, C.; Bontempi, E.; Sada, C.; Ruoko, T.P.; Turner, S.; Van Tendeloo, G.;
	Title	Vapor phase processing of \alpha-Fe₂O₃ photoelectrodes for water splitting : an insight into the structure/property interplay			Type	A1 Journal article
	Year	2015	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	7	Issue	7	Pages	8667-8676
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Harvesting radiant energy to trigger water photoelectrolysis and produce clean hydrogen is receiving increasing attention in the search of alternative energy resources. In this regard, hematite (alpha-Fe2O3) nanostructures with controlled nano-organization have been fabricated and investigated for use as anodes in photoelectrochemical (PEC) cells. The target systems have been grown on conductive substrates by plasma enhanced-chemical vapor deposition (PE-CVD) and subjected to eventual ex situ annealing in air to further tailor their structure and properties. A detailed multitechnique approach has enabled to elucidate between system characteristics and the generated photocurrent. The present alpha-Fe2O3 systems are characterized by a high purity and hierarchical morphologies consisting of nanopyramids/organized dendrites, offering a high contact area with the electrolyte. PEC data reveal a dramatic response enhancement upon thermal treatment, related to a more efficient electron transfer. The reasons underlying such a phenomenon are elucidated and discussed by transient absorption spectroscopy (TAS) studies of photogenerated charge carrier kinetics, investigated on different time scales for the first time on PE-CVD Fe2O3 nanostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353931300037	Publication Date	2015-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244;1944-8252;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	51	Open Access
	Notes	246791 Countatoms; Fwo			Approved	Most recent IF: 7.504; 2015 IF: 6.723
	Call Number	c:irua:126059			Serial	3836
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	Author	Batuk, M.; Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Sheptyakov, D.V.; Frontzek, M.; Hadermann, J.; Abakumov, A.M.
	Title	Layered oxychlorides [PbBiO₂]A_n+1B_nO_3n-1Cl₂(A = Pb/Bi, B = Fe/Ti) : intergrowth of the hematophanite and sillen phases			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	2946-2956
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	New layered structures corresponding to the general formula [PbBiO2]A(n+1)B(n)O(3n-1)Cl(2) Were prepared. Pb5BiFe3O10Cl2 (n = 3) and Pb5Bi2Fe4O13Cl2 (n = 4) are built as a stacking of truncated A(n+1)B(n)O(3n-1) perovskite blocks and alpha-PbO-type [A(2)O(2)](2+) (A = Pb, Bi) blocks combined with chlorine sheets. The alternation of these structural blocks can be represented as an intergrowth between the hematophanite and Sullen-type structural blocks. The crystal and-Magnetic structures of Pb5BiFe3O10Cl2 and Pb5Bi2Fe4O13Cl2 were investigated in the temperature range of 1.5-700 K using X-ray and neutron powder diffraction, transmission electron microscopy and Fe-57 Mossbauer spectroscopy. Both compounds crystallize in the I4/mmm space group with the unit cell parameters a approximate to a(p) approximate to 3.92 angstrom (a unit-cell parameter of the perovskite-structure), c approximate to 43.0 angstrom for the n = 3 member and c approximate to 53.5 angstrom for the n = 4 member. Despite the large separation between the slabs containing the Fe3+ ions (nearly 14 angstrom), long-range antiferromagnetic order sets in below similar to 600 K with the G-type arrangement of the Fe magnetic moments aligned along the c-axis. The possibility of mixing d(0) and d(n) cations at the B sublattice of these structures was also demonstrated by preparing the Ti-substituted n = 4 member Pb6BiFe3TiO13Cl2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353865800028	Publication Date	2015-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:126060			Serial	1807
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	Author	Sun, M.; Rousse, G.; Abakumov, A.M.; Saubanere, M.; Doublet, M.-L.; Rodriguez-Carvajal, J.; Van Tendeloo, G.; Tarascon, J.-M.
	Title	Li₂Cu₂O(SO₄)₂: a possible electrode for sustainable Li-based batteries showing a 4.7 V redox activity vs Li⁺/Li⁰			Type	A1 Journal article
	Year	2015	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	27	Issue	27	Pages	3077-3087
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Li-ion batteries rely on the use of insertion positive electrodes with performances scaling with the redox potential of the 31) metals accompanying Liuptake/removal. Although not commonly studied, the Cu2+/Cu3+ redox potential has been predicted from theoretical calculations to possibly offer a high operating voltage redox couple. We herein report the synthesis and crystal structure of a hitherto-unknown oxysulfate phase, Li2Cu2O(SO4)(2), which contains infinite edgesharing CuO4 chains and presents attractive electrochemical redox activity with respect to Li+/Li, namely amphoteric characteristics. Li2Cu2O(SO4)(2) shows redox activity at 4.7 V vs Li+/Li corresponding to the oxidation of Cu2+ to Cu3+ enlisting ligand holes and associated with the reversible uptake-removal of 0.3 Li. Upon reduction, this compound reversibly uptakes similar to 2 Li at an average potential of about 2.5 V vs Li+/Li, associated with the Cu2+/Cu+ redox couple. The mechanism of the reactivity upon reduction is discussed in detail, with particular attention to the occasional appearance of an oscillation wave in the discharge profile. Our work demonstrates that Cu-based compounds can indeed be fertile scientific ground in the search for new high-energy-density electrodes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353865800043	Publication Date	2015-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 9.466; 2015 IF: 8.354
	Call Number	c:irua:126061			Serial	3541
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	Author	Heijkers, S.; Snoeckx, R.; Kozák, T.; Silva, T.; Godfroid, T.; Britun, N.; Snyders, R.; Bogaerts, A.
	Title	CO₂ conversion in a microwave plasma reactor in the presence of N₂ : elucidating the role of vibrational levels			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	12815-12828
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A chemical kinetics model is developed for a CO2/N2 microwave plasma, focusing especially on the vibrational levels of both CO2 and N2. The model is used to calculate the CO2 and N2 conversion as well as the energy efficiency of CO2 conversion for different power densities and for N2 fractions in the CO2/N2 gas mixture ranging from 0 to 90%. The calculation results are compared with measurements, and agreements within 23% and 33% are generally found for the CO2 conversion and N2 conversion, respectively. To explain the observed trends, the destruction and formation processes of both CO2 and N2 are analyzed, as well as the vibrational distribution functions of both CO2 and N2. The results indicate that N2 contributes in populating the lower asymmetric levels of CO2, leading to a higher absolute CO2 conversion upon increasing N2 fraction. However, the effective CO2 conversion drops because there is less CO2 initially present in the gas mixture; thus, the energy efficiency also drops with rising N2 fraction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000356317500005	Publication Date	2015-05-13
	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	56	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126325			Serial	3523
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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	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	Shylau, A.A.; Badalyan, S.M.; Peeters, F.M.; Jauho, A.P.
	Title	Electron polarization function and plasmons in metallic armchair graphene nanoribbons			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	205444
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355315400007	Publication Date	2015-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	13	Open Access
	Notes	; The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF58). The work at the University of Antwerp was supported by the Flemisch Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. S.M.B. gratefully acknowledges hospitality and support from the Department of Physics at the University of Missouri. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126403			Serial	984
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