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Author | McCalla, E.; Abakumov, A.M.; Saubanere, M.; Foix, D.; Berg, E.J.; Rousse, G.; Doublet, M.-L.; Gonbeau, D.; Novak, P.; Van Tendeloo, G.; Dominko, R.; Tarascon, J.-M. | ||||
Title | Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries | Type | A1 Journal article | ||
Year | 2015 | Publication | Science | Abbreviated Journal | Science |
Volume | 350 | Issue | 350 | Pages | 1516-1521 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Lithium-ion (Li-ion) batteries that rely on cationic redox reactions are the primary energy source for portable electronics. One pathway toward greater energy density is through the use of Li-rich layered oxides. The capacity of this class of materials (>270 milliampere hours per gram) has been shown to be nested in anionic redox reactions, which are thought to form peroxo-like species. However, the oxygen-oxygen (O-O) bonding pattern has not been observed in previous studies, nor has there been a satisfactory explanation for the irreversible changes that occur during first delithiation. By using Li2IrO3 as a model compound, we visualize the O-O dimers via transmission electron microscopy and neutron diffraction. Our findings establish the fundamental relation between the anionic redox process and the evolution of the O-O bonding in layered oxides. | ||||
Address | College de France, Chimie du Solide et de l'Energie, FRE 3677, 11 Place Marcelin Berthelot, 75231 Paris Cedex 05, France. ALISTORE-European Research Institute, FR CNRS 3104, 80039 Amiens, France. Reseau sur le Stockage Electrochimique de l'Energie (RS2E), FR CNRS 3459, France. Sorbonne Universites-UPMC Univ Paris 06, 4 Place Jussieu, F-75005 Paris, France. jean-marie.tarascon@college-de-france.fr | ||||
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Language | English | Wos | 000366591100056 | Publication Date | 2015-12-17 |
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ISSN | 0036-8075 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 37.205 | Times cited | 281 | Open Access | |
Notes | E.M. thanks the Fonds de Recherche du Québec–Nature et Technologies and ALISTORE–European Research Institute for funding this work, as well as the European community I3 networks for funding the neutron scattering research trip. This work was also funded by the Slovenian Research Agency research program P2-0148. This work is partially based on experiments performed at the Institut Laue Langevin. We thank J. Rodriguez-Carvajal for help with neutron scattering experiments and for fruitful discussions. We also thank M. T. Sougrati for performing the Sn-Mössbauer measurements. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02- 06CH11357. M.S. and M.-L.D. acknowledge high-performance computational resources from GENCI-CCRT/CINES (grant cmm6691). J.-M.T. acknowledges funding from the European Research Council (ERC) (FP/2014-2020)/ERC Grant-Project670116-ARPEMA. | Approved | Most recent IF: 37.205; 2015 IF: 33.611 | ||
Call Number | c:irua:130202 | Serial | 4005 | ||
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Author | Aierken, Y.; Leenaerts, O.; Peeters, F.M. | ||||
Title | Defect-induced faceted blue phosphorene nanotubes | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 92 | Issue | 92 | Pages | 104104 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines. | ||||
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Language | Wos | 000361037200006 | Publication Date | 2015-09-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN | 1098-0121 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 24 | Open Access | |
Notes | This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices 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:127837 | Serial | 4033 | ||
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Author | Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M. | ||||
Title | Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 92 | Issue | 92 | Pages | 081408 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K. | ||||
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Language | Wos | 000359860700005 | Publication Date | 2015-08-19 | |
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ISSN | 1098-0121 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 124 | Open Access | |
Notes | This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP). | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
Call Number | c:irua:127754 | Serial | 4034 | ||
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Author | Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C. | ||||
Title | Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides | 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 | 23231-23237 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials. | ||||
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Language | Wos | 000362702100054 | Publication Date | 2015-09-14 | |
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ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 134 | Open Access | |
Notes | M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | ||
Call Number | c:irua:129418 | Serial | 4035 | ||
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Author | Martens, K.; Jeong, J.W.; Aetukuri, N.; Rettner, C.; Shukla, N.; Freeman, E.; Esfahani, D.N.; Peeters, F.M.; Topuria, T.; Rice, P.M.; Volodin, A.; Douhard, B.; Vandervorst, W.; Samant, M.G.; Datta, S.; Parkin, S.S.P. | ||||
Title | Field Effect and Strongly Localized Carriers in the Metal-Insulator Transition Material VO(2) | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
Volume | 115 | Issue | 115 | Pages | 196401 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The intrinsic field effect, the change in surface conductance with an applied transverse electric field, of prototypal strongly correlated VO(2) has remained elusive. Here we report its measurement enabled by epitaxial VO(2) and atomic layer deposited high-kappa dielectrics. Oxygen migration, joule heating, and the linked field-induced phase transition are precluded. The field effect can be understood in terms of field-induced carriers with densities up to approximately 5x10(13) cm(-2) which are trongly localized, as shown by their low, thermally activated mobility ( approximately 1x10(-3) cm(2)/V s at 300 K). These carriers show behavior consistent with that of Holstein polarons and strongly impact the (opto)electronics of VO(2). | ||||
Address | IBM Research-Almaden, San Jose, California 95120, USA | ||||
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Language | English | Wos | 000364024800013 | Publication Date | 2015-11-05 |
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ISSN | 0031-9007 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.462 | Times cited | 28 | Open Access | |
Notes | ; The authors acknowledge B. Hughes, K. Roche, L. Gao, C. Lada, J. Van Houdt, M. Heyns, J. P. Locquet, J. Delmotte, L. Krupp, L. Clark, and FWO (K. M.). S. D. and N. S. acknowledge LEAST (Low Energy Systems Technology), one of six SRC STARnet Centers, sponsored by MARCO/DARPA, for financial support. ; | Approved | Most recent IF: 8.462; 2015 IF: 7.512 | ||
Call Number | c:irua:129547 | Serial | 4051 | ||
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Author | De Backer, A.; De Wael, A.; Gonnissen, J.; Martinez, G.T.; Béché, A.; MacArthur, K.E.; Jones, L.; Nellist, P.D.; Van Aert, S. | ||||
Title | Quantitative annular dark field scanning transmission electron microscopy for nanoparticle atom-counting: What are the limits? | Type | P1 Proceeding | ||
Year | 2015 | Publication | Journal of physics : conference series | Abbreviated Journal | |
Volume | 644 | Issue | 644 | Pages | 012034 |
Keywords | P1 Proceeding; Electron microscopy for materials research (EMAT) | ||||
Abstract | Quantitative atomic resolution annular dark field scanning transmission electron microscopy (ADF STEM) has become a powerful technique for nanoparticle atom-counting. However, a lot of nanoparticles provide a severe characterisation challenge because of their limited size and beam sensitivity. Therefore, quantitative ADF STEM may greatly benefit from statistical detection theory in order to optimise the instrumental microscope settings such that the incoming electron dose can be kept as low as possible whilst still retaining single-atom precision. The principles of detection theory are used to quantify the probability of error for atom-counting. This enables us to decide between different image performance measures and to optimise the experimental detector settings for atom-counting in ADF STEM in an objective manner. To demonstrate this, ADF STEM imaging of an industrial catalyst has been conducted using the near-optimal detector settings. For this experiment, we discussed the limits for atom-counting diagnosed by combining a thorough statistical method and detailed image simulations. | ||||
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Language | Wos | 000366826200034 | Publication Date | 2015-10-13 | |
Series Editor | Series Title | Abbreviated Series Title | Electron Microscopy and Analysis Group Conference (EMAG), JUN 02-JUL 02, 2015, Manchester, ENGLAND | ||
Series Volume | Series Issue | Edition | |||
ISSN | 1742-6588 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0368.15N, G.0369.15N, and G.0374.15N) and a PhD research grant to A De Backer. The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3), ERC Starting Grant 278510 Vortex, and the UK Engineering and Physical Sciences Research Council (EP/K032518/1). The authors acknowledge Johnson-Matthey for providing the sample and PhD funding to K E MacArthur. A Rosenauer is acknowledged for providing the STEMsim program.; esteem2jra2; ECASJO; | Approved | Most recent IF: NA | ||
Call Number | c:irua:130314 c:irua:130314 | Serial | 4050 | ||
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Author | Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. | ||||
Title | Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 118 | Issue | 118 | Pages | 104306 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell. | ||||
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Language | Wos | 000361636900031 | Publication Date | 2015-09-09 | |
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ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 3 | Open Access | |
Notes | This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
Call Number | c:irua:128729 | Serial | 4056 | ||
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Author | Barreca, D.; Carraro, G.; Gasparotto, A.; Maccato, C.; Warwick, M.E.A.; Turner, S.; Van Tendeloo, G. | ||||
Title | Fabrication and Characterization of Fe2O3-Based Nanostructures Functionalized with Metal Particles and Oxide Overlayers | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of advanced microscopy research | Abbreviated Journal | |
Volume | 10 | Issue | 10 | Pages | 239-243 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We report on the design of nanosystems based on functionalized -Fe 2 O 3 nanostructures supported on fluorine-doped tin oxide (FTO) substrates. The target materials were developed by means of hybrid vapor phase approaches, combining plasma assisted-chemical vapor deposition (PA-CVD) for the production of iron(III) oxide systems and the subsequent radio frequency (RF)-sputtering or atomic layer deposition (ALD) for the functionalization with Au nanoparticles or TiO 2 overlayers, respectively. The interplay between material characteristics and the adopted processing parameters was investigated by complementary analytical techniques, encompassing X-ray photoelectron spectroscopy (XPS), field emission-scanning electron microscopy (FE-SEM), high angle annular dark field-scanning transmission electron microscopy (HAADF-STEM), and energy dispersive X-ray spectroscopy (EDXS). The obtained results highlight the possibility of fabricating Au/ -Fe 2 O 3 nanocomposites, with a controlled dispersion and distribution of metal particles, and TiO 2 / -Fe 2 O 3 heterostructures, characterized by an intimate coupling between the constituent oxides. | ||||
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Language | Wos | Publication Date | 2015-12-01 | ||
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ISSN | 2156-7573 | ISBN | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | The authors acknowledge the financial support under the FP7 project “SOLARO- GENIX” (NMP4-SL-2012-310333), as well as Padova University ex-60% 2012–2015 projects, grant n CPDR132937/13 (SOLLEONE), and Regione Lombardia- INSTM ATLANTE program. Stuart Turner acknowledges the FWO Flanders for a post-doctoral scholarship. Thanks are also due to Dr. L. Borgese and Prof. E. Bontempi (Chemistry for Technologies Laboratory, Brescia Univer- sity, Italy) for precious assistance in ALD experiments. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @ c:irua:132798 | Serial | 4058 | ||
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Author | Dell'Anna, L.; Perali, A.; Covaci, L.; Neilson, D. | ||||
Title | Using magnetic stripes to stabilize superfluidity in electron-hole double monolayer graphene | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 92 | Issue | 92 | Pages | 220502 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Experiments have confirmed that double monolayer graphene does not generate finite-temperature electron-hole superfluidity, because of very strong screening of the pairing attraction. The linear dispersing energy bands in monolayer graphene block any attempt to reduce the strength of the screening. We propose a hybrid device with two sheets of monolayer graphene in a modulated periodic perpendicular magnetic field. The field preserves the isotropic Dirac cones of the original monolayers but reduces the slope of the cones, making the monolayer Fermi velocity v(F) smaller. We demonstrate that with current experimental techniques, the reduction in vF can weaken the screening sufficiently to allow electron-hole superfluidity at measurable temperatures. | ||||
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Language | Wos | 000366500100004 | Publication Date | 2015-12-14 | |
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ISSN | 1098-0121 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 7 | Open Access | |
Notes | ; We thank M. Zarenia for useful discussions. L.D. acknowledges financial support from MIUR: FIRB 2012, Grant No. RBFR12NLNA_002, and PRIN, Grant No. 2010LLKJBX. A.P. and D.N. acknowledge financial support from University of Camerino FAR project CESEMN. L.C. acknowledges financial support from Flemish Science Foundation (FWO). ; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
Call Number | c:irua:130211 | Serial | 4069 | ||
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Author | Batuk, D.; Batuk, M.; Tsirlin, A.A.; Hadermann, J.; Abakumov, A.M. | ||||
Title | Trapping of Oxygen Vacancies at Crystallographic Shear Planes in Acceptor-Doped Pb-Based Ferroelectrics | Type | A1 Journal article | ||
Year | 2015 | Publication | Angewandte Chemie: international edition in English | Abbreviated Journal | Angew Chem Int Edit |
Volume | 54 | Issue | 54 | Pages | 14787-14790 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites. | ||||
Address | Chemistry Department, Moscow State University, 119991, Moscow (Russia). artem.abakumov@uantwerpen.be | ||||
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Language | English | Wos | 000367723400031 | Publication Date | 2015-10-21 |
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ISSN | 1433-7851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 11.994 | Times cited | 3 | Open Access | |
Notes | A.M.A. is grateful to the Russian Science Foundation (grant 14-13-00680). AT was funded by the Mobilitas grant MTT77 of the ESF and by the Federal Ministry for Education and Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. | Approved | Most recent IF: 11.994; 2015 IF: 11.261 | ||
Call Number | c:irua:131104 | Serial | 4080 | ||
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Author | Juchtmans, R.; Verbeeck, J. | ||||
Title | Orbital angular momentum in electron diffraction and its use to determine chiral crystal symmetries | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review: B: condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 92 | Issue | 92 | Pages | 134108 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | In this work we present an alternative way to look at electron diffraction in a transmission electron microscope. Instead of writing the scattering amplitude in Fourier space as a set of plane waves,we use the cylindrical Fourier transform to describe the scattering amplitude in a basis of orbital angular momentum (OAM) eigenstates. We show how working in this framework can be very convenient when investigating, e.g., rotation and screw-axis symmetries. For the latter we find selection rules on the OAM coefficients that unambiguously reveal the handedness of the screw axis. Detecting the OAM coefficients of the scattering amplitude thus offers the possibility to detect the handedness of crystals without the need for dynamical simulations, the thickness of the sample, nor the exact crystal structure. We propose an experimental setup to measure the OAM components where an image of the crystal is taken after inserting a spiral phase plate in the diffraction plane and perform multislice simulations on α quartz to demonstrate how the method indeed reveals the chirality. The experimental feasibility of the technique is discussed together with its main advantages with respect to chirality determination of screw axes. The method shows how the use of a spiral phase plate can be extended from a simple phase imaging technique to a tool to measure the local OAM decomposition of an electron wave, widening the field of interest well beyond chiral space group determination. |
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Language | Wos | 000362893100002 | Publication Date | 2015-10-14 | |
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ISSN | 1098-0121; 1550-235x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 16 | Open Access | |
Notes | The authors acknowledge support from the FWO (As- pirant Fonds Wetenschappelijk Onderzoek–Vlaanderen), the EU under the Seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483-ESTEEM2, and ERC Starting Grant No. 278510 VORTEX; esteem2jra1; ECASJO; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
Call Number | c:irua:129417 c:irua:129417UA @ admin @ c:irua:129417 | Serial | 4089 | ||
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Author | Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M. | ||||
Title | AA-stacked bilayer square ice between graphene layers | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 92 | Issue | 92 | Pages | 245428 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice. | ||||
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Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000366731800004 | Publication Date | 2015-12-17 | |
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 | 40 | Open Access | |
Notes | ; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
Call Number | c:irua:130203 | Serial | 4127 | ||
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Author | Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. | ||||
Title | Electronic and magnetic properties of 1T-TiSe2 nanoribbons | Type | A1 Journal article | ||
Year | 2015 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
Volume | 2 | Issue | 2 | Pages | 044002 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. | ||||
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Corporate Author | Thesis | ||||
Publisher | IOP Publishing | Place of Publication | Bristol | Editor | |
Language | Wos | 000368936600005 | Publication Date | 2015-10-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.937 | Times cited | 20 | 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 ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; | Approved | Most recent IF: 6.937; 2015 IF: NA | ||
Call Number | UA @ lucian @ c:irua:131602 | Serial | 4169 | ||
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Author | Lobato, I.; Van Dyck, D. | ||||
Title | MULTEM : a new multislice program to perform accurate and fast electron diffraction and imaging simulations using graphics processing units with CUDA | Type | A1 Journal article | ||
Year | 2015 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume | 156 | Issue | 156 | Pages | 9-17 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab | ||||
Abstract | The main features and the GPU implementation of the MULTEM program are presented and described. This new program performs accurate and fast multislice simulations by including higher order expansion of the multislice solution of the high energy Schrodinger equation, the correct subslicing of the three-dimensional potential and top-bottom surfaces. The program implements different kinds of simulation for CTEM, STEM, ED, PED, CBED, ADF-TEM and ABF-HC with proper treatment of the spatial and temporal incoherences. The multislice approach described here treats the specimen as amorphous material which allows a straightforward implementation of the frozen phonon approximation. The generalized transmission function for each slice is calculated when is needed and then discarded. This allows us to perform large simulations that can include millions of atoms and keep the computer memory requirements to a reasonable level. (C) 2015 Elsevier B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000361001800003 | Publication Date | 2015-04-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.843 | Times cited | 32 | Open Access | |
Notes | Approved | Most recent IF: 2.843; 2015 IF: 2.436 | |||
Call Number | UA @ lucian @ c:irua:127848 | Serial | 4209 | ||
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Author | Neek-Amal, M; Peeters, F.M. | ||||
Title | Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 92 | Issue | 92 | Pages | 155430 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000363294100005 | Publication Date | 2015-10-23 | |
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 | 5 | Open Access | |
Notes | ; This work was 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 | UA @ lucian @ c:irua:129448 | Serial | 4221 | ||
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Author | Bretos, I.; Schneller, T.; Falter, M.; Baecker, M.; Hollmann, E.; Woerdenweber, R.; Molina-Luna, L.; Van Tendeloo, G.; Eibl, O. | ||||
Title | Solution-derived YBa2Cu3O7-\delta (YBCO) superconducting films with BaZrO3 (BZO) nanodots based on reverse micelle stabilized nanoparticles | 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 | 3971-3979 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000352870400018 | Publication Date | 2015-03-06 | |
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 | 19 | Open Access | |
Notes | This work was supported by the German Federal Ministry of Economics and Technology (BMWi) contract no. 0327433A (project ELSA). L. Molina-Luna and G. Van Tendeloo acknowledge funding from the European Research Council (ERC grant no. 24691-COUNTATOMS). The authors gratefully acknowledge J. Dornseiffer for the support with preparation of the microemulsions for the BZO nanoparticles; G. Wasse for the SEM images; and T. Po¨ssinger for the preparation of the artwork. Eurotape | Approved | Most recent IF: 5.256; 2015 IF: 4.696 | ||
Call Number | UA @ lucian @ c:irua:132575 | Serial | 4245 | ||
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Author | Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M. | ||||
Title | Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph | 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 | 19754-19764 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000362041300018 | Publication Date | 2015-08-17 | |
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 | 11 | Open Access | |
Notes | Approved | Most recent IF: 8.867; 2015 IF: 7.443 | |||
Call Number | UA @ lucian @ c:irua:132566 | Serial | 4253 | ||
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Author | Colin D. Judge, Nicolas Gauquelin, Lori Walters, Mike Wright, James I. Cole, James Madden, Gianluigi A. Botton, Malcolm Griffiths | ||||
Title | Intergranular fracture in irradiated Inconel X-750 containing very high concentrations of helium and hydrogen | Type | A1 Journal Article | ||
Year | 2015 | Publication | Journal of Nuclear Materials | Abbreviated Journal | |
Volume | 457 | Issue | 457 | Pages | 165-172 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | In recent years, it has been observed that Inconel X-750 spacers in CANDU reactors exhibits lower ductility with reduced load carrying capacity following irradiation in a reactor environment. The fracture behaviour of ex-service material was also found to be entirely intergranular at high doses. The thermalized flux spectrum in a CANDU reactor leads to transmutation of 58Ni to 59Ni. The 59Ni itself has unusually high thermal neutron reaction cross-sections of the type: (n, γ), (n, p), and (n, α). The latter two reactions, in particular, contribute to a significant enhancement of the atomic displacements in addition to creating high concentrations of hydrogen and helium within the material. Microstructural examinations by transmission electron microscopy (TEM) have confirmed the presence of helium bubbles in the matrix and aligned along grain boundaries and matrix–precipitate interfaces. Helium bubble size and density are found to be highly dependent on the irradiation temperature and material microstructure; the bubbles are larger within grain boundary precipitates. TEM specimens extracted from fracture surfaces and crack tips provide information that is consistent with crack propagation along grain boundaries due to the presence of He bubbles. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000349169100022 | Publication Date | 2014-11-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | |||
Impact Factor | Times cited | 29 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | EMAT @ emat @ | Serial | 4540 | ||
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Author | Lin, F.; Meng; Kukueva, E.; Mertens, M.; Van Doorslaer, S.; Bals, S.; Cool, P. | ||||
Title | New insights into the mesophase transformation of ethane-bridged PMOs by the influence of different counterions under basic conditions | Type | A1 Journal article | ||
Year | 2015 | Publication | RSC advances | Abbreviated Journal | Rsc Adv |
Volume | 5 | Issue | 5 | Pages | 5553-5562 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
Abstract | The counterions are of crucial importance in determining the mesostructure and morphology of ethanebridged PMO materials synthesized under basic conditions. By using CTABr as the surfactant, the final PMO materials show a 2-D hexagonal (p6mm) mesophase, while PMO materials with cubic (Pm (3) over barn ) mesostructure are obtained when CTACl or CTA(SO4)(1)/(2) are used. With gradually replacing CTABr by CTACl or CTA(SO4) (1)/(2) while keeping the total surfactant concentration constant, a clear p6mm to Pm (3) over barn 3n mesophase evolution process is observed. For a given gel composition, the mesophase of ethanebridged PMO materials can also be adjusted by the addition of different sodium salts. In short, the effect of the counterions on the mesophase can be attributed to the binding strength of the ions on the surfactant micelles, which follows the Hofmeister series (SO42- < Cl- < Br-< NO3- < SCN-). Furthermore, it is found that the hydrolysis and condensation rate of the organosilica precursor also plays an important role in the formation of the final mesostructure | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000347304900010 | Publication Date | 2014-12-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2046-2069; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.108 | Times cited | 6 | Open Access | Not_Open_Access |
Notes | ; The Erasmus Mundus CONNEC program is acknowledged for PhD funding of F. L. Furthermore, the authors acknowledge support by the GOA-BOF project 'Optimization of the structureactivity relation in nanoporous materials', funded by the University of Antwerp. ; | Approved | Most recent IF: 3.108; 2015 IF: 3.840 | ||
Call Number | c:irua:123768 | Serial | 2317 | ||
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Author | Venturi, F.; Calizzi, M.; Bals, S.; Perkisas, T.; Pasquini, L. | ||||
Title | Self-assembly of gas-phase synthesized magnesium nanoparticles on room temperature substrates | Type | A1 Journal article | ||
Year | 2015 | Publication | Materials research express | Abbreviated Journal | Mater Res Express |
Volume | 2 | Issue | 2 | Pages | 015007 |
Keywords | A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) | ||||
Abstract | Magnesium nanoparticles (NPs) with initial size in the 10-50 nmrange were synthesized by inert gas condensation under helium flow and deposited on room temperature substrates. The morphology and crystal structure of the NPs ensemble were investigated as a function of the deposition time by complementary electron microscopy techniques, including high resolution imaging and chemical mapping. With increasing amount of material, strong coarsening phenomena were observed at room temperature: small NPs disappeared while large faceted NPs developed, leading to a 5-fold increase of the average NPs size within a few minutes. The extent of coarsening and the final morphology depended also on the nature of the substrate. Furthermore, large single-crystal NPs were seen to arise from the self-organization of primary NPs units, providing a mechanism for crystal growth. The dynamics of the self-assembly process involves the basic steps of NPs sticking, diffusion on substrate, coordinated rotation and attachment/coalescence. Key features are the surface energy anisotropy, reflected by the faceted shape of the NPs, and the low melting point of the material. The observed phenomena have strong implications in relation to the synthesis and stability of nanostructures based on Mg or other elements with similar features. | ||||
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Corporate Author | Thesis | ||||
Publisher | IOP Publishing | Place of Publication | Bristol | Editor | |
Language | Wos | 000369978500007 | Publication Date | 2014-12-31 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2053-1591 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.068 | Times cited | 14 | Open Access | Not_Open_Access |
Notes | ; Financial support by COST Action MP1103 'Nanostructured Materials for Solid-State Hydrogen Storage' is gratefully acknowledged. ; | Approved | Most recent IF: 1.068; 2015 IF: NA | ||
Call Number | UA @ lucian @ c:irua:132275 | Serial | 4240 | ||
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Author | Lentijo-Mozo, S.; Tan, R.P.; Garcia-Marcelot, C.; Altantzis, T.; Fazzini, P.F.; Hungria, T.; Cormary, B.; Gallagher, J.R.; Miller, J.T.; Martinez, H.; Schrittwieser, S.; Schotter, J.; Respaud, M.; Bals, S.; Van Tendeloo, G.; Gatel, C.; Soulantica, K. | ||||
Title | Air- and water-resistant noble metal coated ferromagnetic cobalt nanorods | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
Volume | 9 | Issue | 9 | Pages | 2792-2804 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Cobalt nanorods possess ideal magnetic properties for applications requiring magnetically hard nanoparticles. However, their exploitation is undermined by their sensitivity toward oxygen and water, which deteriorates their magnetic properties. The development of a continuous metal shell inert to oxidation could render them stable, opening perspectives not only for already identified applications but also for uses in which contact with air and/or aqueous media is inevitable. However, the direct growth of a conformal noble metal shell on magnetic metals is a challenge. Here, we show that prior treatment of Co nanorods with a tin coordination compound is the crucial step that enables the subsequent growth of a continuous noble metal shell on their surface, rendering them air- and water-resistant, while conserving the monocrystallity, metallicity and the magnetic properties of the Co core. Thus, the as-synthesized coreshell ferromagnetic nanorods combine high magnetization and strong uniaxial magnetic anisotropy, even after exposure to air and water, and hold promise for successful implementation in in vitro biodiagnostics requiring probes of high magnetization and anisotropic shape. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000351791800055 | Publication Date | 2015-03-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1936-0851;1936-086X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.942 | Times cited | 25 | Open Access | OpenAccess |
Notes | 312483 Esteem2; 246791 Countatoms; 335078 Colouratom; esteem2ta; ECASSara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 13.942; 2015 IF: 12.881 | ||
Call Number | c:irua:125380 c:irua:125380 | Serial | 87 | ||
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Author | Pfannmöller, M.; Heidari, H.; Nanson, L.; Lozman, O.R.; Chrapa, M.; Offermans, T.; Nisato, G.; Bals, S. | ||||
Title | Quantitative Tomography of Organic Photovoltaic Blends at the Nanoscale | Type | A1 Journal article | ||
Year | 2015 | Publication | Nano letters | Abbreviated Journal | Nano Lett |
Volume | 15 | Issue | 15 | Pages | 6634-6642 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The success of semiconducting organic materials has enabled green technologies for electronics, lighting, and photovoltaics. However, when blended together, these materials have also raised novel fundamental questions with respect to electronic, optical, and thermodynamic properties. This is particularly important for organic photovoltaic cells based on the bulk heterojunction. Here, the distribution of nanoscale domains plays a crucial role depending on the specific device structure. Hence, correlation of the aforementioned properties requires 3D nanoscale imaging of materials domains, which are embedded in a multilayer device. Such visualization has so far been elusive due to lack of contrast, insufficient signal, or resolution limits. In this Letter, we introduce spectral scanning transmission electron tomography for reconstruction of entire volume plasmon spectra from rod-shaped specimens. We provide 3D structural correlations and compositional mapping at a resolution of approximately 7 nm within advanced organic photovoltaic tandem cells. Novel insights that are obtained from quantitative 3D analyses reveal that efficiency loss upon thermal annealing can be attributed to subtle, fundamental blend properties. These results are invaluable in guiding the design and optimization of future devices in plastic electronics applications and provide an empirical basis for modeling and simulation of organic solar cells. | ||||
Address | EMAT-University of Antwerp , Groenenborgerlaan 171, B-2020 Antwerp, Belgium | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000363003100052 | Publication Date | 2015-09-21 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1530-6984;1530-6992; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 12.712 | Times cited | 26 | Open Access | OpenAccess |
Notes | This work was supported by the FP7 European collaborative project SUNFLOWER (FP7-ICT-2011-7-contract num. 287594). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). M.P. gratefully acknowledges the SIM NanoForce program for their financial support. We acknowledge AGFA for providing the neutral PEDOT:PSS and GenesInk for the ZnO nanoparticles. We would like to thank Stijn Van den broeck for extensive support on FIB sample preparation. M.P. and H.H. thank Daniele Zanaga for the many fruitful discussions.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 12.712; 2015 IF: 13.592 | ||
Call Number | c:irua:129423 c:irua:129423 | Serial | 3973 | ||
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Author | Van Tendeloo, L.; Wangermez, W.; Kurttepeli, M.; de Blochouse, B.; Bals, S.; Van Tendeloo, G.; Martens, J.A.; Maes, A.; Kirschhock, C.E.A.; Breynaert, E. | ||||
Title | Chabazite : stable cation-exchanger in hyper alkaline concrete pore water | Type | A1 Journal article | ||
Year | 2015 | Publication | Environmental science and technology | Abbreviated Journal | Environ Sci Technol |
Volume | 49 | Issue | 49 | Pages | 2358-2365 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | To avoid impact on the environment, facilities for permanent disposal of hazardous waste adopt multibarrier design schemes. As the primary barrier very often consists of cement-based materials, two distinct aspects are essential for the selection of suitable complementary barriers: (1) selective sorption of the contaminants in the repository and (2) long-term chemical stability in hyperalkaline concrete-derived media. A multidisciplinary approach combining experimental strategies from environmental chemistry and materials science is therefore essential to provide a reliable assessment of potential candidate materials. Chabazite is typically synthesized in 1 M KOH solutions but also crystallizes in simulated young cement pore water, a pH 13 aqueous solution mainly containing K+ and Na+ cations. Its formation and stability in this medium was evaluated as a function of temperature (60 and 85 °C) over a timeframe of more than 2 years and was also asessed from a mechanistic point of view. Chabazite demonstrates excellent cation-exchange properties in simulated young cement pore water. Comparison of its Cs+ cation exchange properties at pH 8 and pH 13 unexpectedly demonstrated an increase of the KD with increasing pH. The combined results identify chabazite as a valid candidate for inclusion in engineered barriers for concrete-based waste disposal. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Easton, Pa | Editor | ||
Language | Wos | 000349806400047 | Publication Date | 2015-01-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0013-936X;1520-5851; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.198 | Times cited | 13 | Open Access | OpenAccess |
Notes | This work was supported by long-term structural funding by the Flemish Government (Methusalem) and by ONDRAF/ NIRAS, the Belgian Agency for Radioactive Waste and Fissile Materials, as part of the program on surface disposal of Belgian Category A waste. The Belgian government is acknowledged for financing the interuniversity poles of attraction (IAP-PAI). G.V.T. and S.B. acknowledge financial support from European Research Council (ERC Advanced Grant no. 24691-COUNTATOMS, ERC Starting Grant no. 335078-COLOURATOMS).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 6.198; 2015 IF: 5.330 | ||
Call Number | c:irua:127695 | Serial | 307 | ||
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Author | Javon, E.; Gaceur, M.; Dachraoui, W.; Margeat, O.; Ackermann, J.; Ilenia Saba, M.; Delugas, P.; Mattoni, A.; Bals, S.; Van Tendeloo, G. | ||||
Title | Competing forces in the self-assembly of coupled ZnO nanopyramids | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
Volume | 9 | Issue | 9 | Pages | 3685-3694 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Self-assembly (SA) of nanostructures has recently gained increasing interest. A clear understanding of the process is not straightforward since SA of nanoparticles is a complex multiscale phenomenon including different driving forces. Here, we study the SA between aluminum doped ZnO nanopyramids into couples by combining inorganic chemistry and advanced electron microscopy techniques with atomistic simulations. Our results show that the SA of the coupled nanopyramids is controlled first by morphology, as coupling only occurs in the case of pyramids with well-developed facets of the basal planes. The combination of electron microscopy and atomistic modeling reveals that the coupling is further driven by strong ligandligand interaction between the bases of the pyramids as dominant force, while screening effects due to Al doping or solvent as well as corecore interaction are only minor contributions. Our combined approach provides a deeper understanding of the complex interplay between the interactions at work in the coupled SA of ZnO nanopyramids. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000353867000030 | Publication Date | 2015-03-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1936-0851;1936-086X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.942 | Times cited | 21 | Open Access | OpenAccess |
Notes | Esmi; 335078 Colouratom; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 13.942; 2015 IF: 12.881 | ||
Call Number | c:irua:125978 | Serial | 434 | ||
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Author | Ennaert, T.; Geboers, J.; Gobechiya, E.; Courtin, C.M.; Kurttepeli, M.; Houthoofd, K.; Kirschhock, C.E.A.; Magusin, P.C.M.M.; Bals, S.; Jacobs, P.A.; Sels, B.F. | ||||
Title | Conceptual frame rationalizing the self-stabilization of H-USY zeolites in hot liquid water | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS catalysis | Abbreviated Journal | Acs Catal |
Volume | 5 | Issue | 5 | Pages | 754-768 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The wide range of liquid-phase reactions required for the catalytic conversion of biomass compounds into new bioplatform molecules defines a new set of challenges for the development of active, selective, and stable catalysts. The potential of bifunctional Ru/H-USY catalysts for conversions in hot liquid water (HLW) is assessed in terms of physicochemical stability and long-term catalytic performance of acid sites and noble metal functionality, as probed by hydrolytic hydrogenation of cellulose. It is shown that zeolite desilication is the main zeolite degradation mechanism in HLW. USY zeolite stability depends on two main parameters, viz., framework and extra-framework aluminum content. The former protects the zeolite lattice by counteracting hydrolysis of framework bonds, and the latter, when located at the external crystal surface, prevents solubilization of the zeolite framework which is the result of its low water-solubility. Hence, the hot liquid water stability of commercial H-USY zeolites, in contrast to their steam stability, increased with decreasing Si/AI ratio. As a result, mildly steamed USY zeolites containing a high amount of both Al species exhibit the highest resistance to HLW. During an initial period of transformations, Al-rich zeolites form additional protective extra-framework Al species at the outer surface, self-stabilizing the framework. A critical bulk Si/AI ratio of 3 was determined whereby USY zeolites with a lower Si/AI ratio will self-stabilize over time. Besides, due to the initial transformation period, the accessibility of the catalytic active sites is extensively enhanced resulting in a material that is more stable and drastically more accessible to large substrates than the original zeolite. When these findings are applied in the hydrolytic hydrogenation of cellulose, unprecedented nearly quantitative hexitol yields were obtained with a stable catalytic system. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000349275300031 | Publication Date | 2014-12-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2155-5435;2155-5435; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 10.614 | Times cited | 65 | Open Access | OpenAccess |
Notes | 335078 Colouratom; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 10.614; 2015 IF: 9.312 | ||
Call Number | c:irua:125288 | Serial | 474 | ||
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Author | Lin, F.; Meng; Kukueva, E.; Altantzis, T.; Mertens, M.; Bals, S.; Cool, P.; Van Doorslaer, S. | ||||
Title | Direct-synthesis method towards copper-containing periodic mesoporous organosilicas : detailed investigation of the copper distribution in the material | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | Dalton T |
Volume | 44 | Issue | 44 | Pages | 9970-9979 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
Abstract | Three-dimensional cubic Fm (3) over barm mesoporous copper-containing ethane-bridged PMO materials have been prepared through a direct-synthesis method at room temperature in the presence of cetyltrimethylammonium bromide as surfactant. The obtained materials have been unambiguously characterized in detail by several sophisticated techniques, including XRD, UV-Vis-Dr, TEM, elemental mapping, continuous- wave and pulsed EPR spectroscopy. The results show that at lower copper loading, the Cu2+ species are well dispersed in the Cu-PMO materials, and mainly exist as mononuclear Cu2+ species. At higher copper loading amount, Cu2+ clusters are observed in the materials, but the distribution of the Cu2+ species is still much better in the Cu-PMO materials prepared through the direct-synthesis method than in a Cu-containing PMO material prepared through an impregnation method. Moreover, the evolution of the copper incorporation during the PMO synthesis has been followed by EPR. The results show that the immobilization of the Cu2+ ion/complex and the formation of the PMO materials are taking place simultaneously. The copper ions are found to be situated on the inner surface of the mesopores of the materials and are accessible, which will be beneficial for the catalytic applications. | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000355000700028 | Publication Date | 2015-04-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1477-9226;1477-9234; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.029 | Times cited | 11 | Open Access | OpenAccess |
Notes | Goa-Bof; 335078 Colouratom; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); | Approved | Most recent IF: 4.029; 2015 IF: 4.197 | ||
Call Number | c:irua:126422 | Serial | 725 | ||
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Author | Kerkhofs, S.; Willhammar, T.; Van Den Noortgate, H.; Kirschhock, C.E.A.; Breynaert, E.; Van Tendeloo, G.; Bals, S.; Martens, J.A. | ||||
Title | Self-Assembly of Pluronic F127—Silica Spherical Core–Shell Nanoparticles in Cubic Close-Packed Structures | Type | A1 Journal article | ||
Year | 2015 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 27 | Issue | 27 | Pages | 5161-5169 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A new ordered mesoporous silica material (COK-19) with cubic symmetry is synthesized by silicate polycondensation in a citric acid/citrate buffered micellar solution of Pluronic F127 triblock copolymer near neutral pH. SAXS, nitrogen adsorption, TEM, and electron tomography reveal the final material has a cubic close packed symmetry (Fm3̅m) with isolated spherical mesopores interconnected through micropores. Heating of the synthesis medium from room temperature to 70 °C results in a mesopore size increase from 7.0 to 11.2 nm. Stepwise addition of the silicate source allows isolation of a sequence of intermediates that upon characterization with small-angle X-ray scattering uncovers the formation process via formation and aggregation of individual silica-covered Pluronic micelles. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000359499100003 | Publication Date | 2015-07-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 9.466 | Times cited | 39 | Open Access | OpenAccess |
Notes | J.A.M. acknowledges the Flemish government for long-term structural funding (Methusalem, METH/08/04). The Belgian government is acknowledged for financing the interuniversity poles of attraction (IAP-PAI, P7/05 FS2). G.V.T., S.B. and T.W. acknowledge financial support from European Research Council (ERC Starting Grant no. 335078-COLOURATOMS). E.B. acknowledges financial support the Flemish FWO for a postdoctoral fellowship (1265013N). The authors gratefully thank Kristof Houthoofd for performing the NMR experiments.; 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:127758 | Serial | 3977 | ||
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Author | Bladt, E.; Pelt, D.M.; Bals, S.; Batenburg, K.J. | ||||
Title | Electron tomography based on highly limited data using a neural network reconstruction technique | Type | A1 Journal article | ||
Year | 2015 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume | 158 | Issue | 158 | Pages | 81-88 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab | ||||
Abstract | Gold nanoparticles are studied extensively due to their unique optical and catalytical properties. Their exact shape determines the properties and thereby the possible applications. Electron tomography is therefore often used to examine the three-dimensional (3D) shape of nanoparticles. However, since the acquisition of the experimental tilt series and the 3D reconstructions are very time consuming, it is difficult to obtain statistical results concerning the 3D shape of nanoparticles. Here, we propose a new approach for electron tomography that is based on artificial neural networks. The use of a new reconstruction approach enables us to reduce the number of projection images with a factor of 5 or more. The decrease in acquisition time of the tilt series and use of an efficient reconstruction algorithm allows us to examine a large amount of nanoparticles in order to retrieve statistical results concerning the 3D shape. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000361574800011 | Publication Date | 2015-07-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0304-3991; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.843 | Times cited | 25 | Open Access | OpenAccess |
Notes | 335078 COLOURATOM; FWO; COST Action MP1207; 312483 ESTEEM2; esteem2jra4; ECASSara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); | Approved | Most recent IF: 2.843; 2015 IF: 2.436 | ||
Call Number | c:irua:126675 c:irua:126675 | Serial | 988 | ||
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Author | Sanz-Ortiz, M.N.; Sentosun, K.; Bals, S.; Liz-Marzan, L.M. | ||||
Title | Templated Growth of Surface Enhanced Raman Scattering -Active Branched Au Nanoparticles within Radial Mesoporous Silica Shells | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS nano | Abbreviated Journal | Acs Nano |
Volume | 9 | Issue | 9 | Pages | 10489-10497 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Noble metal nanoparticles are widely used as probes or substrates for surface-enhanced Raman scattering (SERS), due to their characteristic plasmon resonances in the visible and NIR spectral ranges. Aiming at obtaining a versatile system with high SERS performance we developed the synthesis of quasi-monodisperse, non-aggregated gold nanoparticles protected by radial mesoporous silica shells. The radial channels of such shells were used as templates for the growth of gold tips branching from the cores, thereby improving the plasmonic performance of the particles while favoring the localization of analyte molecules at high electric field regions: close to the tips, inside the pores. The method, which allows control over tip length, was successfully applied to various gold nanoparticle shapes, leading to materials with highly efficient SERS performance. The obtained nanoparticles are stable in ethanol and water upon thermal consolidation and can be safely stored as a powder. | ||||
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Language | English | Wos | 000363915300105 | Publication Date | 2015-09-15 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1936-0851;1936-086X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.942 | Times cited | 110 | Open Access | OpenAccess |
Notes | This work has been funded by the European Research Council (ERC Advanced Grant 267867 Plasmaquo and Starting Grant Colouratom). The research leading to these results has received funding from the European Union's Seventh Framework Programme (FP7/2007-2013 under grant agreement no. 312184, SACS). Help from Mert Kurttepeli is acknowledged. Pentatwinned nanorods and nanotriangles were synthesized by L. Scarabelli.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); | Approved | Most recent IF: 13.942; 2015 IF: 12.881 | ||
Call Number | c:irua:129194 | Serial | 3947 | ||
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Author | Wang, Y.; Sentosun, K.; Li, A.; Coronado-Puchau, M.; Sánchez-Iglesias, A.; Li, S.; Su, X.; Bals, S.; Liz-Marzán, L.M. | ||||
Title | Engineering Structural Diversity in Gold Nanocrystals by Ligand-Mediated Interface Control | Type | A1 Journal article | ||
Year | 2015 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
Volume | 27 | Issue | 27 | Pages | 8032-8040 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Surface and interface control is fundamentally important for crystal growth engineering, catalysis, surface enhanced spectroscopies, and self-assembly, among other processes and applications. Understanding the role of ligands in regulating surface properties of plasmonic metal nanocrystals during growth has received considerable attention. However, the underlying mechanisms and the diverse functionalities of ligands are yet to be fully addressed. In this contribution, we report a systematic study of ligand-mediated interface control in seeded growth of gold nanocrystals, leading to diverse and exotic nanostructures with an improved surface enhanced Raman scattering (SERS) activity. Three dimensional transmission electron microscopy (3D TEM) revealed an intriguing gold shell growth process mediated by the bifunctional ligand 1,4-benzenedithiol (BDT), which leads to a unique crystal growth mechanism as compared to other ligands, and subsequently to the concept of interfacial energy control mechanism. Volmer-Weber growth mode was proposed to be responsible for BDT-mediated seeded growth, favoring the strongest interfacial energy and generating an asymmetric island growth pathway with internal crevices/gaps. This additionally favors incorporation of BDT at the plasmonic nanogaps, thereby generating strong SERS activity with a maximum efficiency for a core-semishell configuration obtained along seeded growth. Numerical modeling was used to explain this observation. Interestingly, the same strategy can be used to engineer the structural diversity of this system, by using gold nanoparticle seeds with various sizes and shapes, and varying the [Au3+]/[Au0] ratio. This rendered a series of diverse and exotic plasmonic nanohybrids such as semishell-coated gold nanorods, with embedded Raman-active tags and Janus surface with distinct surface functionalities. These would greatly enrich the plasmonic nanostructure toolbox for various studies and applications such as anisotropic nanocrystal engineering, SERS, and high-resolution Raman bioimaging or nanoantenna devices. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000366223200023 | Publication Date | 2015-10-09 | |
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 | 18 | Open Access | OpenAccess |
Notes | The authors thank Bart Goris for his help with electron tomography. This work was funded by the European Commission (Grant #310445-2, SAVVY). The authors acknowledge financial support from European Research Council (ERC Advanced Grant # 267867- PLASMAQUO, ERC Starting Grant #335078-COLOURATOMS). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI). Wang Y. and Su X. would like to acknowledge the Agency for Science, Technology and Research (A*STAR), Singapore, for the financial support under the Grant JCO 14302FG096. M. C.-P. acknowledges an FPU scholarship from the Spanish Ministry of Education, Culture and Sports.; 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:129598 c:irua:129598 | Serial | 3972 | ||
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