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“Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas”. Bogaerts A, De Bie C, Eckert M, Georgieva V, Martens T, Neyts E, Tinck S, Pure and applied chemistry 82, 1283 (2010). http://doi.org/10.1351/PAC-CON-09-09-20
Abstract: In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.626
Times cited: 13
DOI: 10.1351/PAC-CON-09-09-20
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“Bundles of identical double-walled carbon nanotubes”. Colomer J-F, Henrard L, Launois P, Van Tendeloo G, Lucas AA, Lambin P, Chemical communications , 2592 (2004). http://doi.org/10.1039/b410930a
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 13
DOI: 10.1039/b410930a
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“Heat-induced transformation of CdSe-CdS-ZnS coremultishell quantum dots by Zn diffusion into inner layers”. Yalcin AO, Goris B, van Dijk-Moes RJA, Fan Z, Erdamar AK, Tichelaar FD, Vlugt TJH, Van Tendeloo G, Bals S, Vanmaekelbergh D, Zandbergen HW, van Huis MA;, Chemical communications 51, 3320 (2015). http://doi.org/10.1039/C4CC08647C
Abstract: In this work, we investigate the thermal evolution of CdSeCdSZnS coremultishell quantum dots (QDs) in situ using transmission electron microscopy (TEM). Starting at a temperature of approximately 250 °C, Zn diffusion into inner layers takes place together with simultaneous evaporation of particularly Cd and S. As a result of this transformation, CdxZn1−xSeCdyZn1−yS coreshell QDs are obtained.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 21
DOI: 10.1039/C4CC08647C
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“Lewis base mediated efficient synthesis and solvation-like host-guest chemistry of covalent organic framework-1”. Kalidindi SB, Wiktor C, Ramakrishnan A, Weßing J, Schneemann A, Van Tendeloo G, Fischer RA, Chemical communications 49, 463 (2013). http://doi.org/10.1039/c2cc37183a
Abstract: N-Lewis base mediated room temperature synthesis of covalent organic frameworks (COFs) starting from a solution of building blocks instead of partially soluble building blocks was developed. This protocol shifts COF synthetic chemistry from sealed tubes to open beakers. Non-conventional inclusion compounds of COF-1 were obtained by vapor phase infiltration of ferrocene and azobenzene, and solvation like effects were established.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 17
DOI: 10.1039/c2cc37183a
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“Molecular sieve properties of mesoporous silica with intraporous nanocarbon”. de Clippel F, Harkiolakis A, Ke X, Vosch T, Van Tendeloo G, Baron GV, Jacobs PA, Denayer JFM, Sels BF, Chemical communications 46, 928 (2010). http://doi.org/10.1039/b918864a
Abstract: Biporous carbonsilica materials (CSM) with molecular sieve properties and high sorption capacity were developed by synthesizing nano-sized carbon crystallites in the mesopores of Al-MCM-41.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 21
DOI: 10.1039/b918864a
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“Octahedral-shaped perovskite nanocrystals and their visible-light photocatalytic activity”. Yin S, Tian H, Ren Z, Wei X, Chao C, Pei J, Li X, Xu G, Shen G, Han G, Chemical communications 50, 6027 (2014). http://doi.org/10.1039/c4cc01118j
Abstract: Octahedral-shaped perovskite PbTiO3 nanocrystals (PT OCT) with well-defined {111} facets exposed have been successfully synthesized via a facile hydrothermal method by using LiNO3 as an ion surfactant. The Li-O bond on the surface of PT OCT nanocrystals is essential to the stability of such nanocrystals and also results in a dramatic high visible-light photocatalytic activity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 19
DOI: 10.1039/c4cc01118j
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“Positive graphene by chemical design : tuning supramolecular strategies for functional surfaces”. Hadad C, Ke X, Carraro M, Sartorel A, Bittencourt C, Van Tendeloo G, Bonchio M, Quintana M, Prato M, Chemical communications 50, 885 (2014). http://doi.org/10.1039/c3cc47056c
Abstract: A diazonium based-arylation reaction was efficiently used for the covalent addition of 4-amino-N,N,N-trimethylbenzene ammonium to stable dispersions of few layer graphene (FLG) yielding an innovative FLG platform with positive charges to immobilize inorganic polyanions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 19
DOI: 10.1039/c3cc47056c
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“Post-synthesis deposition of V-Zeolitic nanoparticles in SBA-15”. Meynen V, Beyers E, Cool P, Vansant EF, Mertens M, Weyten H, Lebedev OI, Van Tendeloo G, Chemical communications , 898 (2004). http://doi.org/10.1039/b400636d
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 6.319
Times cited: 22
DOI: 10.1039/b400636d
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“Production of large graphene sheets by exfoliation of graphite under high power ultrasound in the presence of tiopronin”. Quintana M, Grzelczak M, Spyrou K, Kooi B, Bals S, Van Tendeloo G, Rudolf P, Prato M, Chemical communications 48, 12159 (2012). http://doi.org/10.1039/c2cc35298b
Abstract: Under ultrasonication, the production of high quality graphene layers by exfoliation of graphite was achieved via addition of tiopronin as an antioxidant.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 39
DOI: 10.1039/c2cc35298b
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“A protecting group approach toward synthesis of Au-silica Janus nanostars”. Rodríguez-Fernández D, Altantzis T, Heidari H, Bals S, Liz-Marzan LM, Chemical communications 50, 79 (2014). http://doi.org/10.1039/c3cc47531j
Abstract: The concept of protecting groups, widely used in organic chemistry, has been applied for the synthesis of Au-silica Janus stars, in which gold branches protrude from one half of Au-silica Janus spheres. This configuration opens up new possibilities to apply the plasmonic properties of gold nanostars, as well as a variety of chemical functionalizations on the silica component.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 26
DOI: 10.1039/c3cc47531j
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“Selective organic functionalization of graphene bulk or graphene edges”. Quintana M, Montellano A, Esau del Rio Castillo A, Van Tendeloo G, Bittencourt C, Prato M, Chemical communications 47, 9330 (2011). http://doi.org/10.1039/c1cc13254g
Abstract: Graphene sheets have been functionalized with a PAMAM dendron, finding that graphene can be efficiently functionalized all over the surface, or only at the edges, depending on the reactions used in the functionalization process.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 84
DOI: 10.1039/c1cc13254g
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“Synthesis of highly stable pure-silica thin-walled hexagonally ordered mesoporous material”. Verlooy P, Aerts A, Lebedev OI, Van Tendeloo G, Kirschhock C, Martens JA, Chemical communications , 4287 (2009). http://doi.org/10.1039/b901796h
Abstract: Hexagonally ordered mesoporous silica with a very narrow mesopore size distribution and exceptionally high stability paired with unusually thin pore walls was prepared using piperidine and cetyltrimethylammonium bromide.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 17
DOI: 10.1039/b901796h
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“Synthesis of single wall carbon nanotubes by catalytic decomposition of hydrocarbons”. Colomer J-F, Bister G, Willems I, Konya Z, Fonseca A, Van Tendeloo G, Nagy JB, Chemical communications , 1343 (1999). http://doi.org/10.1039/a903142a
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 110
DOI: 10.1039/a903142a
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“Polydopamine nanocoated whole-cell asymmetric biocatalysts”. Wang L, Hu Z-Y, Yang X-Y, Zhang B-B, Geng W, Van Tendeloo G, Su B-L, Chemical communications 53, 6617 (2017). http://doi.org/10.1039/C7CC01283G
Abstract: Our whole-cell biocatalyst with a polydopamine nanocoating shows high catalytic activity (5 times better productivity than the native cell) and reusability (84% of the initial yield after 5 batches, 8 times higher than the native cell) in asymmetric reduction. It also integrates with titania, silica, and magnetic nanoparticles for multi-functionalization.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 15
DOI: 10.1039/C7CC01283G
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“Optical encoding of luminescent carbon nanodots in confined spaces”. Bartholomeeusen E, De Cremer G, Kennes K, Hammond C, Hermans I, Lu J-B, Schryvers D, Jacobs PA, Roeffaers MBJ, Hofkens J, Sels BF, Coutino-Gonzalez E, Chemical Communications 57, 11952 (2021). http://doi.org/10.1039/D1CC04777A
Abstract: Stable emissive carbon nanodots were generated in zeolite crystals using near infrared photon irradiation gradually converting the occluded organic template, originally used to synthesize the zeolite crystals, into discrete luminescent species consisting of nano-sized carbogenic fluorophores, as ascertained using Raman microscopy, and steady-state and time-resolved spectroscopic techniques. Photoactivation in a confocal laser fluorescence microscope allows 3D resolved writing of luminescent carbon nanodot patterns inside zeolites providing a cost-effective and non-toxic alternative to previously reported metal-based nanoclusters confined in zeolites, and opens up opportunities in bio-labelling and sensing applications.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
DOI: 10.1039/D1CC04777A
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“Transition metal-free approach for the late-stage benzylic C(sp3)-H etherifications and esterifications”. Zhang Y, Sahoo PK, Ren P, Qin Y, Cauwenbergh R, Nimmegeers P, Gandhi SR, Van Passel S, Guidetti A, Das S, Chemical Communications 58, 11454 (2022). http://doi.org/10.1039/D2CC02661A
Abstract: Herein, we report a transition metal-free approach for the regioselective functionalisation of benzylic C(sp3)-H bonds using alcohols and carboxylic acids as the nucleophiles. This approach provides a straightforward route for the synthesis of various benzylic ethers and esters to provide a wide generality of this system. Expediently, twelve pharmaceutically relevant compounds have been synthesized using this strategy.
Keywords: A1 Journal article; Engineering Management (ENM); Organic synthesis (ORSY); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 4.9
DOI: 10.1039/D2CC02661A
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“Hierarchical zeolites containing embedded Cd0.2Zn0.8S as a photocatalyst for hydrogen production from seawater”. Yuan Y, Wu F-J, Xiao S-T, Wang Y-T, Yin Z-W, Van Tendeloo G, Chang G-G, Tian G, Hu Z-Y, Wu S-M, Yang X-Y, Chemical communications 59, 7275 (2023). http://doi.org/10.1039/D3CC01409F
Abstract: Uncovering an efficient and stable photocatalytic system for seawater splitting is a highly desirable but challenging goal. Herein, Cd0.2Zn0.8S@Silicalite-1 (CZS@S-1) composites, in which CZS is embedded in the hierarchical zeolite S-1, were prepared and show remarkably high activity, stability and salt resistance in seawater.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.9
DOI: 10.1039/D3CC01409F
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“Janus Gold Nanoparticles Obtained via Spontaneous Binary Polymer Shell Segregation”. Percebom AMM, Giner-casares JJ, Claes N, Bals S, Loh W, Liz-Marzan LM, Chemical communications 52, 4278 (2016). http://doi.org/10.1039/C5CC10454H
Abstract: Janus gold nanoparticles are of high interest because they allow directed self-assembly and display plasmonic properties. We succeeded in coating gold nanoparticles with two different polymers that form a Janus shell. The spontaneous segregation of two immiscible polymers at the surface of the nanoparticles was verified by NOESY NMR and most importantly by electron microscopy analysis in two and three dimensions. The Janus structure is additionally shown to affect the aggregation behavior of the nanoparticles.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 44
DOI: 10.1039/C5CC10454H
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“High viscosity to highly dispersed PtPd bimetallic nanocrystals for enhanced catalytic activity and stability”. Ying J, Hu Z-Y, Yang X-Y, Wei H, Xiao Y-X, Janiak C, Mu S-C, Tian G, Pan M, Van Tendeloo G, Su B-L, Chemical communications 52, 8219 (2016). http://doi.org/10.1039/c6cc00912c
Abstract: A facile high-viscosity-solvent method is presented to synthesize PtPd bimetallic nanocrystals highly dispersed in different mesostructures (2D and 3D structures), porosities (large and small pore sizes), and compositions (silica and carbon). Further, highly catalytic activity, stability and durability of the nanometals have been proven in different catalytic reactions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 19
DOI: 10.1039/c6cc00912c
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“Disentangling the effect of seed size and crystal habit on gold nanoparticle seeded growth”. González-Rubio G, de Oliveira TM, Altantzis T, La Porta A, Guerrero-Martínez A, Bals S, Scarabelli L, Liz-Marzán LM, Chemical communications 53, 11360 (2017). http://doi.org/10.1039/C7CC06854A
Abstract: Oxidative etching was used to produce gold seeds of different sizes and crystal habits. Following detailed characterization, the seeds were grown under different conditions. Our results bring new insights toward understanding the effect of size and crystallinity on the growth of anisotropic particles, whilst identifying guidelines for the optimisation of new synthetic protocols of predesigned seeds.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 29
DOI: 10.1039/C7CC06854A
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“The design of magneto-plasmonic nanostructures formed by magnetic Prussian Blue-type nanocrystals decorated with Au nanoparticles”. Sanchis-Gual R, Susic I, Torres-Cavanillas R, Arenas-Esteban D, Bals S, Mallah T, Coronado-Puchau M, Coronado E, Chemical Communications 57, 1903 (2021). http://doi.org/10.1039/D0CC08034A
Abstract: We have developed a general protocol for the preparation of hybrid nanostructures formed by nanoparticles (NPs) of molecule-based magnets based on Prussian Blue Analogues (PBAs) decorated with plasmonic Au NPs of different shapes. By adjusting the pH, Au NPs can be attached preferentially along the edges of the PBA or randomly on the surface. The protocol allows tuning the plasmonic properties of the hybrids in the whole visible spectrum.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.319
Times cited: 5
DOI: 10.1039/D0CC08034A
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“Rhodotorula kratochvilovae outperforms Cutaneotrichosporon oleaginosum in the valorisation of lignocellulosic wastewater to microbial oil”. Broos W, Wittner N, Dries J, Vlaeminck SE, Gunde-Cimerman N, Cornet I, Process biochemistry (1991) 137, 229 (2024). http://doi.org/10.1016/J.PROCBIO.2024.01.009
Abstract: Rhodotorula kratochvilovae has shown to be a promising species for microbial oil production from lignin-derived compounds. Yet, information on R. kratochvilovae’s detoxification and microbial oil production is scarce. This study investigated the growth and microbial oil production on the phenolic-containing effluent from poplar steam explosion and its detoxification with five R. kratochvilovae strains (EXF11626, EXF9590, EXF7516, EXF3697, EXF3471) and compared them with Cutaneotrichosporon oleaginosum. The R. kratochvilovae strains reached a maximum growth rate up to four times higher than C. oleaginosum. Furthermore, all R. kratochvilovae strains generally degraded phenolics more rapidly and to a larger extent than C. oleaginosum. However, the diluted substrate limited the lipid production by all strains as the maximum lipid content and titre were 10.5% CDW and 0.40 g/L, respectively. Therefore, future work should focus on increasing lipid production by using advanced fermentation strategies and stimulating the enzyme excretion by the yeasts for complex substrate breakdown.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
Impact Factor: 4.4
DOI: 10.1016/J.PROCBIO.2024.01.009
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“Black titania by sonochemistry : a critical evaluation of existing methods”. Raes A, Ninakanti R, Van den Bergh L, Borah R, Van Doorslaer S, Verbruggen SW, Ultrasonics sonochemistry 100, 106601 (2023). http://doi.org/10.1016/J.ULTSONCH.2023.106601
Abstract: In the field of photocatalysis, the fabrication of black titania is a booming topic, as it offers a system with improved solar light harvesting properties and increased overall efficiency. The darkening of white TiO2 powders can be ascribed to surface hydroxylation, oxygen vacancies, Ti3+ centres, or a combination thereof. A handful of studies suggests these defects can be conveniently introduced by acoustic cavitation, generated during sonochemical treatment of pristine TiO2 powders. In reproducing these studies, P25 TiO2 samples were ultrasonicated for various hours with a power density of 8000 W/L, resulting in powders that indeed became gradually darker with increasing sonication time. However, HAADF–STEM revealed that extensive erosion of the sonotrode tip took place and contaminated the samples, which appeared to be the primary reason for the observed colour change. This was confirmed by UV–Vis DRS and DRIFTS, that showed no significant alteration of the catalyst surface after sonication. EPR measurements showed that only an insignificant fraction of Ti3+ centres were produced, far less than in a TiO2 sample that was chemically reduced with NaBH4. No evidence of the presence oxygen vacancies could be found. The enhanced photocatalytic activities of ultrasonicated materials reported in literature can therefore not be ascribed to the synthesis of actual black (defected) TiO2, but rather to specific changes in morphology as a result of acoustic cavitation. Also, this study underlines the importance of considering probe erosion in sonochemical catalyst synthesis, which is an unavoidable side effect that can have an important impact on the catalyst appearance, properties and performance.
Keywords: A1 Journal article; Theory and Spectroscopy of Molecules and Materials (TSM²); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 8.4
DOI: 10.1016/J.ULTSONCH.2023.106601
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“Synthesis of IWW-type germanosilicate zeolite using 5-azonia-spiro[4, 4]nonane as structure directing agent”. Yuan R, Claes N, Verheyen E, Tuel A, Bals S, Breynaert E, Martens J, Kirschhock CEA, New journal of chemistry 40, 4319 (2016). http://doi.org/10.1039/C5NJ03094C
Abstract: IWW-type zeolite with Si/Ge of 4.9 is obtained using 5-azonia-spiro[4,4]nonane as template in fluoride-free medium under hydrothermal conditions at 175 °C. In an otherwise identical synthesis, using the related 5-azonia-spiro[4,5]decane as structure directing agent, a mixture of IWW and NON zeolite types was formed. In absence of GeO2 from the reactant mixture, pure NON formed. The IWW zeolite was characterized by XRD, SEM, and HRTEM. IWW zeolite displayed a unique morphology and could be calcined at 600 °C without loss of crystallinity. The Si/Ge ratio of the IWW zeolite was increased by postsynthesis modification. Part of the germanium could be eliminated from the as-synthesized IWW zeolite by acid leaching using 6 M HCl solution. Also the calcined material could be degermanated. Here the presence of a silicon source in the acidic leaching solution minimized structural damage. This way the Si/Ge ratio of the IWW zeolite was increased from 4.9 up to 10.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.269
Times cited: 8
DOI: 10.1039/C5NJ03094C
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“Novel phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements : optimized synthetic protocols and physicochemical properties”. Kosov AD, Dubrinina TV, Borisova NE, Ivanov AV, Drozdov KA, Trashin SA, De Wael K, Kotova MS, Tomilova LG, New journal of chemistry 43, 3153 (2019). http://doi.org/10.1039/C8NJ05939J
Abstract: Novel synthetic protocols based on both template and multi-step methods were developed for phenyl-substituted pyrazinoporphyrazine complexes of rare-earth elements (Y, Eu, Gd, Dy, Er and Lu). p-Hydroquinone was employed as a reaction medium and as a reducing agent in the process of porphyrazine macrocycle formation. Both thermal and microwave irradiation techniques were successfully applied for activation of the template macrocyclization process. An alternative multi-step approach involving the initial stage of free-base ligand formation was realized for the lutetium compound. The target complexes were identified by high-resolution mass spectrometry, infrared spectroscopy and nuclear magnetic resonance (NMR) spectroscopy. Electrochemical behavior in solution and UV-vis absorbance in solutions and films were studied as well. Shifts in the position of the Q band and oxidationreduction potentials in comparison with corresponding phthalocyanine analogues were noticed. Using the IR absorption spectra recorded in the temperature range of 170300 K, the position of the Fermi level of −4.7 ± 0.1 eV and a characteristic energy diagram were obtained for the erbium complex.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.269
Times cited: 1
DOI: 10.1039/C8NJ05939J
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“Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure”. Bafekry A, Nguyen C, Obeid MM, Ghergherehchi M, New Journal Of Chemistry 44, 15785 (2020). http://doi.org/10.1039/D0NJ03340E
Abstract: In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
Times cited: 7
DOI: 10.1039/D0NJ03340E
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“Novel 2-naphthyl substituted zinc naphthalocyanine : synthesis, optical, electrochemical and spectroelectrochemical properties”. Dubinina TV, Moiseeva EO, Astvatsaturov DA, Borisova NE, Tarakanov PA, Trashin SA, De Wael K, Tomilova LG, New Journal Of Chemistry 44, 7849 (2020). http://doi.org/10.1039/D0NJ00987C
Abstract: New zinc naphthalocyanine with bulky 2-naphthyl groups was obtained. Aggregation drastically influences its optical and electrochemical behavior. Spectroelectrochemistry helps to establish the oxidation potential and reveals unusual color change.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.3
Times cited: 1
DOI: 10.1039/D0NJ00987C
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“A van der Waals heterostructure of MoS₂/MoSi₂N₄, : a first-principles study”. Bafekry A, Faraji M, Ziabari AA, Fadlallah MM, Nguyen C V, Ghergherehchi M, Feghhi SAH, New Journal Of Chemistry 45, 8291 (2021). http://doi.org/10.1039/D1NJ00344E
Abstract: Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers).
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.269
DOI: 10.1039/D1NJ00344E
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“Novel two-dimensional ZnO₂, CdO₂, and HgO₂, monolayers: a first-principles-based prediction”. Faraji M, Bafekry A, Gogova D, Hoat DM, Ghergherehchi M, Chuong NV, Feghhi SAH, New Journal Of Chemistry 45, 9368 (2021). http://doi.org/10.1039/D1NJ01610E
Abstract: In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.269
DOI: 10.1039/D1NJ01610E
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“Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties”. Dubinina T, Maklakov S, Petrusevich E, Borisova NE, Trashin SA, De Wael K, Tomilova LG, New Journal Of Chemistry 45, 14815 (2021). http://doi.org/10.1039/D1NJ02793J
Abstract: Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.269
DOI: 10.1039/D1NJ02793J
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