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Author Deben, C.; Cardenas De La Hoz, E.; Le Compte, M.; Van Schil, P.; Hendriks, J.M.H.; Lauwers, P.; Yogeswaran, S.K.; Lardon, F.; Pauwels, P.; van Laere, S.; Bogaerts, A.; Smits, E.; Vanlanduit, S.; Lin, A.
Title OrBITS : label-free and time-lapse monitoring of patient derived organoids for advanced drug screening Type A1 Journal article
Year 2022 Publication Cellular Oncology (2211-3428) Abbreviated Journal Cell Oncol
Volume Issue Pages 1-16
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Center for Oncological Research (CORE)
Abstract (down) Background Patient-derived organoids are invaluable for fundamental and translational cancer research and holds great promise for personalized medicine. However, the shortage of available analysis methods, which are often single-time point, severely impede the potential and routine use of organoids for basic research, clinical practise, and pharmaceutical and industrial applications. Methods Here, we developed a high-throughput compatible and automated live-cell image analysis software that allows for kinetic monitoring of organoids, named Organoid Brightfield Identification-based Therapy Screening (OrBITS), by combining computer vision with a convolutional network machine learning approach. The OrBITS deep learning analysis approach was validated against current standard assays for kinetic imaging and automated analysis of organoids. A drug screen of standard-of-care lung and pancreatic cancer treatments was also performed with the OrBITS platform and compared to the gold standard, CellTiter-Glo 3D assay. Finally, the optimal parameters and drug response metrics were identified to improve patient stratification. Results OrBITS allowed for the detection and tracking of organoids in routine extracellular matrix domes, advanced Gri3D (R)-96 well plates, and high-throughput 384-well microplates, solely based on brightfield imaging. The obtained organoid Count, Mean Area, and Total Area had a strong correlation with the nuclear staining, Hoechst, following pairwise comparison over a broad range of sizes. By incorporating a fluorescent cell death marker, infra-well normalization for organoid death could be achieved, which was tested with a 10-point titration of cisplatin and validated against the current gold standard ATP-assay, CellTiter-Glo 3D. Using this approach with OrBITS, screening of chemotherapeutics and targeted therapies revealed further insight into the mechanistic action of the drugs, a feature not achievable with the CellTiter-Glo 3D assay. Finally, we advise the use of the growth rate-based normalised drug response metric to improve accuracy and consistency of organoid drug response quantification. Conclusion Our findings validate that OrBITS, as a scalable, automated live-cell image analysis software, would facilitate the use of patient-derived organoids for drug development and therapy screening. The developed wet-lab workflow and software also has broad application potential, from providing a launching point for further brightfield-based assay development to be used for fundamental research, to guiding clinical decisions for personalized medicine.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000898426100001 Publication Date 2022-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2211-3428; 2211-3436 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.6 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 6.6
Call Number UA @ admin @ c:irua:192698 Serial 7272
Permanent link to this record
 
 
Author Sui, Y.; Vlaeminck, S.E.
Title Effects of salinity, pH and growth phase on the protein productivity by Dunaliella salina Type A1 Journal article
Year 2019 Publication Journal of chemical technology and biotechnology Abbreviated Journal
Volume 94 Issue 4 Pages 1032-1040
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (down) BACKGROUND Microalgae have long been adopted for use as human food, animal feed and high‐value products. For carotenogenesis, Dunaliella salina is one of the most studied microalgae, yet its protein synthesis has been limitedly reported. In this study, D. salina was cultivated at different NaCl and pH levels to optimize its protein productivity. RESULTS The biomass protein content followed an increasedecrease pattern throughout the growth phases, with a maximum in the exponential phase (6080% over ash‐free dry weight). Adversely, the biomass pigment contents were at relatively stable levels (around 0.5% carotenoids, 1.3% chlorophyll a and 0.5% chlorophyll b over ash‐free dry weight). Among the tested conditions (13 mol L−1 salinity, pH 7.59.5), the highest protein productivity (43.5 mg L−1 day−1) was achieved at 2 mol L−1 salinity and pH 7.5 during the exponential phase, which surpassed others by 1697%. Additionally, table salts were tested to be equivalent and cost‐efficient salt sources for the growth medium. CONCLUSION This study highlighted the suitability of D. salina as a protein source, providing guidelines for 70% cheaper medium formulation in the lab and for maximum protein productivity at larger scale.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461237300004 Publication Date 2018-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0268-2575; 1097-4660 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:157955 Serial 7849
Permanent link to this record
 
 
Author Sóti, V.; Jacquet, N.; Apers, S.; Richel, A.; Lenaerts, S.; Cornet, I.
Title Monitoring the laccase reaction of vanillin and poplar hydrolysate Type A1 Journal article
Year 2016 Publication Journal of chemical technology and biotechnology Abbreviated Journal J Chem Technol Biot
Volume 91 Issue 6 Pages 1914-1922
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
Abstract (down) BACKGROUND Laccase is an intensively researched enzyme for industrial use. Except for decolorisation measurements, HPLC analysis is the conventional method for monitoring the phenolic removal during laccase enzyme reaction. This paper reports an investigation of the continuous UV absorbance follow-up of the laccase reaction with steam pretreated poplar hydrolysate. RESULTS Vanillin was used as a model substrate and lignocellulose xylose rich fraction (XRF) as a biologically complex substrate for laccase detoxification. The reaction was followed by HPLC-UV as well as by UV spectrometric measurements. Results suggest that the reaction can be successfully monitored by measuring the change of UV absorbance at 280 nm, without previous compound separation. In case of XRF experiments the spectrophotometric follow-up is especially useful, as HPLC analysis takes a long time and provides less information than in case of single substrates. The method seems to be suitable for optimization and process control. CONCLUSION The obtained results can help to construct a fast, easy and straightforward monitoring system for laccase-phenolic substrate reactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000375768300040 Publication Date 2015-07-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0268-2575; 1097-4660 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.135 Times cited 3 Open Access
Notes ; This research is financed by the University of Antwerp (project number 15 FA100 002). ; Approved Most recent IF: 3.135
Call Number UA @ admin @ c:irua:127694 Serial 5972
Permanent link to this record
 
 
Author Bogaerts, A.; Ameye, L.; Bijlholt, M.; Amuli, K.; Heynickx, D.; Devlieger, R.
Title INTER-ACT : prevention of pregnancy complications through an e-health driven interpregnancy lifestyle intervention: study protocol of a multicentre randomised controlled trial Type A1 Journal article
Year 2017 Publication BMC pregnancy and childbirth Abbreviated Journal Bmc Pregnancy Childb
Volume 17 Issue Pages 154
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Centre for Research and Innovation in Care (CRIC)
Abstract (down) Background Excessive maternal pre-pregnancy and gestational weight gain are related to pregnancy- and birth outcomes. The interpregnancy time window offers a unique opportunity to intervene in order to acquire a healthy lifestyle before the start of a new pregnancy. Methods INTER-ACT is an e-health driven multicentre randomised controlled intervention trial targeting women at high risk of pregnancy- and birth related complications. Eligible women are recruited for the study at day 2 or 3 postpartum. At week 6 postpartum, participants are randomised into the intervention or control arm of the study. The intervention focuses on weight, diet, physical activity and mental well-being, and comprises face-to-face coaching, in which behavioural change techniques are central, and use of a mobile application, which is Bluetooth-connected to a weighing scale and activity tracker. The intervention is rolled out postpartum (4 coaching sessions between week 6 and month 6) and in a new pregnancy (3 coaching sessions, one in each trimester of pregnancy); the mobile app is used throughout the two intervention phases. Data collection includes data from the medical record of the participants (pregnancy outcomes and medical history), anthropometric data (height, weight, waist- and hip circumferences, skinfold thickness and body composition by bio-electrical impedance analysis), data from the mobile app (physical activity and weight; intervention group only) and questionnaires (socio-demographics, breastfeeding, food intake, physical activity, lifestyle, psychosocial factors and process evaluation). Medical record data are collected at inclusion and at delivery of the subsequent pregnancy. All other data are collected at week 6 and month 6 postpartum and every subsequent 6 months until a new pregnancy, and in every trimester in the new pregnancy. Primary outcome is the composite endpoint score of pregnancy-induced hypertension, gestational diabetes mellitus, caesarean section, and large-for-gestational-age infant in the subsequent pregnancy.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000402116300002 Publication Date 2017-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1471-2393 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.263 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 2.263
Call Number UA @ lucian @ c:irua:143234 Serial 4663
Permanent link to this record
 
 
Author Bergwerf, I.; de Vocht, N.; Tambuyzer, B.; Verschueren, J.; Reekmans, K.; Daans, J.; Ibrahimi, A.; Van Tendeloo, V.; Chatterjee, S.; Goossens, H.; Jorens, P.G.; Baekelandt, V.; Ysebaert, D.; Van Marck, E.; Berneman, Z.N.; Van Der Linden, A.; Ponsaerts, P.
Title Reporter gene-expressing bone marrow-derived stromal cells are immune-tolerated following implantation in the central nervous system of syngeneic immunocompetent mice Type A1 Journal article
Year 2009 Publication BMC biotechnology Abbreviated Journal Bmc Biotechnol
Volume Issue Pages
Keywords A1 Journal article; Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Bio-Imaging lab; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Background Cell transplantation is likely to become an important therapeutic tool for the treatment of various traumatic and ischemic injuries to the central nervous system (CNS). However, in many pre-clinical cell therapy studies, reporter gene-assisted imaging of cellular implants in the CNS and potential reporter gene and/or cell-based immunogenicity, still remain challenging research topics. Results In this study, we performed cell implantation experiments in the CNS of immunocompetent mice using autologous (syngeneic) luciferase-expressing bone marrow-derived stromal cells (BMSC-Luc) cultured from ROSA26-L-S-L-Luciferase transgenic mice, and BMSC-Luc genetically modified using a lentivirus encoding the enhanced green fluorescence protein (eGFP) and the puromycin resistance gene (Pac) (BMSC-Luc/eGFP/Pac). Both reporter gene-modified BMSC populations displayed high engraftment capacity in the CNS of immunocompetent mice, despite potential immunogenicity of introduced reporter proteins, as demonstrated by real-time bioluminescence imaging (BLI) and histological analysis at different time-points post-implantation. In contrast, both BMSC-Luc and BMSC-Luc/eGFP/Pac did not survive upon intramuscular cell implantation, as demonstrated by real-time BLI at different time-points post-implantation. In addition, ELISPOT analysis demonstrated the induction of IFN-ã-producing CD8+ T-cells upon intramuscular cell implantation, but not upon intracerebral cell implantation, indicating that BMSC-Luc and BMSC-Luc/eGFP/Pac are immune-tolerated in the CNS. However, in our experimental transplantation model, results also indicated that reporter gene-specific immune-reactive T-cell responses were not the main contributors to the immunological rejection of BMSC-Luc or BMSC-Luc/eGFP/Pac upon intramuscular cell implantation. Conclusion We here demonstrate that reporter gene-modified BMSC derived from ROSA26-L-S-L-Luciferase transgenic mice are immune-tolerated upon implantation in the CNS of syngeneic immunocompetent mice, providing a research model for studying survival and localisation of autologous BMSC implants in the CNS by real-time BLI and/or histological analysis in the absence of immunosuppressive therapy.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000262698500001 Publication Date 2009-01-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1472-6750 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.415 Times cited 33 Open Access
Notes Approved Most recent IF: 2.415; 2009 IF: 2.723
Call Number UA @ lucian @ c:irua:72911 Serial 4527
Permanent link to this record
 
 
Author Ding, L.; Jidkova, S.; Greuter, M.J.W.; Van Herck, K.; Goossens, M.; Martens, P.; de Bock, G.H.; Van Hal, G.
Title Coverage determinants of breast cancer screening in Flanders : an evaluation of the past decade Type A1 Journal article
Year 2020 Publication International journal for equity in health Abbreviated Journal
Volume 19 Issue 1 Pages 212
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Social Epidemiology & Health Policy (SEHPO)
Abstract (down) Background Breast cancer (BC) is the most common cancer in women in the developed world. In order to find developing cancers in an early stage, BC screening is commonly used. In Flanders, screening is performed in and outside an organized breast cancer screening program (BCSP). However, the determinants of BC screening coverage for both screening strategies are yet unknown. Objective To assess the determinants of BC screening coverage in Flanders. Methods Reimbursement data were used to attribute a screening status to each woman in the target population for the years 2008-2016. Yearly coverage data were categorized as screening inside or outside BCSP or no screening. Data were clustered by municipality level. A generalized linear equation model was used to assess the determinants of screening type. Results Over all years and municipalities, the median screening coverage rate inside and outside BCSP was 48.40% (IQR: 41.50-54.40%) and 14.10% (IQR: 9.80-19.80%) respectively. A higher coverage rate outside BSCP was statistically significantly (P < 0.001) associated with more crowded households (OR: 3.797, 95% CI: 3.199-4.508), younger age, higher population densities (OR: 2.528, 95% CI: 2.455-2.606), a lower proportion of unemployed job seekers (OR: 0.641, 95% CI: 0.624-0.658) and lower use of dental care (OR: 0.969, 95% CI: 0.967-0.972). Conclusion Coverage rate of BC screening is not optimal in Flanders. Women with low SES that are characterized by younger age, living in a high population density area, living in crowded households, or having low dental care are less likely to be screened for BC in Flanders. If screened, they are more likely to be screened outside the BCSP.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000595753100002 Publication Date 2020-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:174374 Serial 6721
Permanent link to this record
 
 
Author Mannaerts, D.; Faes, E.; Cos, P.; Briedé, J.J.; Gyselaers, W.; Cornette, J.; Gorbanev, Y.; Bogaerts, A.; Spaanderman, M.; Van Craenenbroeck, E.; Jacquemyn, Y.; Torrens, C.
Title Oxidative stress in healthy pregnancy and preeclampsia is linked to chronic inflammation, iron status and vascular function Type University Hospital Antwerp
Year 2018 Publication PLoS ONE Abbreviated Journal Plos One
Volume 13 Issue 9 Pages e0202919
Keywords University Hospital Antwerp; A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Translational Pathophysiological Research (TPR)
Abstract (down) Background

During normal pregnancy, placental oxidative stress (OS) is present during all three trimesters and is necessary to obtain normal cell function. However, if OS reaches a certain level, pregnancy complications might arise. In preeclampsia (PE), a dangerous pregnancy specific hypertensive disorder, OS induced in the ischemic placenta causes a systemic inflammatory response and activates maternal endothelial cells. In this study, we aimed to quantify superoxide concentrations (as a measure of systemic OS) using electron paramagnetic resonance (EPR) and correlate them to markers of systemic inflammation, iron status and vascular function.

Methods

Fifty-nine women with a healthy pregnancy (HP), 10 non-pregnant controls (NP) and 28 PE patients (32±3.3weeks) were included. During HP, blood samples for superoxide, neutrophil to lymphocyte ratio (NLR), mean platelet volume (MPV) and iron status were taken at 10, 25 and 39 weeks. Vascular measurements for arterial stiffness (carotid-femoral pulse wave velocity (CF-PWV), augmentation index (AIx), augmentation Pressure (AP)) and microvascular endothelial function (reactive hyperemia index (RHI)) were performed at 35 weeks. In PE, all measurements were performed at diagnosis. CMH (1-hydroxy-3-methoxycarbonyl-2,2,5,5-tetramethylpyrrolidine) was used as spin probe for EPR, since the formed CM radical

corresponds to the amount of superoxide.

Results

Superoxide concentration remains stable during pregnancy (p = 0.92), but is significantly higher compared to the NP controls (p<0.0001). At 25 weeks, there is a significant positive correlation between superoxide and ferritin concentration. (p = 0.04) In PE, superoxide, systemic inflammation and iron status are much higher compared to HP (all p<0.001). During HP, superoxide concentrations correlate significantly with arterial stiffness (all p<0.04), while in PE superoxide is significantly correlated to microvascular endothelial function (p = 0.03).

Conclusions

During HP there is an increased but stable oxidative environment, which is correlated to ferritin concentration. If superoxide levels increase, there is an augmentation in arterial stiffness. In PE pregnancies, systemic inflammation and superoxide concentrations are higher and result in a deterioration of endothelial function. Together, these findings support the hypothesis that vascular function is directly linked to the amount of OS and that measurement of OS in combination with vascular function tests might be used in the prediction of PE.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000444355500010 Publication Date 2018-09-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-6203 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.806 Times cited 15 Open Access OpenAccess
Notes This study is part of a PhD-thesis which is supported by the University of Antwerp and the Department Obstetrics and Gynaecology of the Antwerp University Hospital. The University of Antwerp provides the earnings for the principal investigator (DM) who is responsible for the design of the study, data collection and interpretation and writing of the manuscript. The Antwerp University Hospital supports the financial part of data collection. EMVC is supported by the fund for scientific research-Flanders (FWO) as senior clinical investigator. Approved Most recent IF: 2.806
Call Number PLASMANT @ plasmant @c:irua:153802c:irua:153644 Serial 5048
Permanent link to this record
 
 
Author Sun, C.; Street, M.; Zhang, C.; Van Tendeloo, G.; Zhao, W.; Zhang, Q.
Title Boron structure evolution in magnetic Cr₂O₃ thin films Type A1 Journal article
Year 2022 Publication Materials Today Physics Abbreviated Journal
Volume 27 Issue Pages 100753-100757
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) B substituting O in antiferromagnetic Cr2O3 is known to increase the Ne ' el temperature, whereas the actual B dopant site and the corresponding functionality remains unclear due to the complicated local structure. Herein, A combination of electron energy loss spectroscopy and first-principles calculations were used to unveil B local structures in B doped Cr2O3 thin films. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice, with a* and z* bonds exhibiting unique spectral features. Identification of BO3 triangles was achieved by changing the electron momentum transfer to manipulate the differential cross section for the 1s-z* and 1s-a* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental z* / a* ratios for 15-42% of the B occupying the active BCr4 structure. This result is further supported by first-principles based thermodynamic calculations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000827323200003 Publication Date 2022-06-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2542-5293 ISBN Additional Links UA library record; WoS full record
Impact Factor 11.5 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 11.5
Call Number UA @ admin @ c:irua:189660 Serial 7078
Permanent link to this record
 
 
Author Vandekerckhove, T.G.L.; Kobayashi, K.; Janda, J.; Van Nevel, S.; Vlaeminck, S.E.
Title Sulfur-based denitrification treating regeneration water from ion exchange at high performance and low cost Type A1 Journal article
Year 2018 Publication Bioresource technology Abbreviated Journal
Volume 257 Issue Pages 266-273
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (down) Autotrophic denitrification with sulfur is an underexplored alternative to heterotrophic denitrification to remove nitrate from wastewater poor in organics. The application on ion exchange regeneration water (19.432.1 mS cm−1) is novel. Three fixed bed reactors were tested at 15 °C for >4 months, inoculated with activated sludge from sewage treatment. All were fast in start-up (<10 days) with high performance (94 ± 2% removal efficiency). pH control with NaOH rendered higher nitrate removal rates than limestone addition to the bed (211 ± 13 vs. 102 ± 13 mg N L−1 d−1), related to higher pH (6.64 vs. 6.24) and sulfur surface area. Bacterial communities were strongly enriched in Sulfurimonas (6367%) and Thiobacillus (2426%). In an economic comparison, sulfur-based denitrification (5.3 kg−1 N) was 15% cheaper than methanol-based denitrification (6.22 kg−1 N) and both treatments were opex dominated (85.9 vs. 86.5%). Overall, the technological and economic feasibility should boost further implementation of sulfurotrophic denitrification.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000430401100033 Publication Date 2018-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0960-8524 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:149975 Serial 8619
Permanent link to this record
 
 
Author Bernard, P.C.; Van Grieken, R.E.; Brügmann, L.
Title Geochemistry of suspended matter from the baltic sea : 1 : results of individual particle characterization by automated electron microprobe Type A1 Journal article
Year 1989 Publication Marine chemistry Abbreviated Journal
Volume 26 Issue 2 Pages 155-177
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (down) Automated electron probe X-ray microanalysis was used to characterize some 15 000 individual suspension particles from 50 samples of suspended matter collected from different depths at 18 stations throughout the Baltic Sea and the transient area to the North Sea. For each particle, 14 minor and major elements were determined and size information data were obtained. To process this huge amount of results, multivariate analysis techniques were invoked: the particles were classified into specific types and the abundance variations of these groups were studied. It appeared that 80% of all investigated particles contained mostly silicon, and seemed to consist of quartz, and K-rich and Fe-rich aluminosilicates. The abundance of BaSO4 particles averaged 5% throughout the Baltic Sea, but amounted to up to 44% at some stations. The abundance of the Fe-rich particles varied significantly with location and depth, and averaged ∼ 4%. They were often found to be associated with significant amounts of P. Both of these particle types and the Mn-rich particles are thought to be mainly authigenic. Calcium carbonate particles are more abundant towards the North Sea (which seems to act as a source). Principal component analysis of the data revealed that most of the compositional variability can be explained by differences between deep and surface waters and by the influences of inflowing North Sea waters. Additional information about the types and sources of the suspended matter in the Baltic Sea was gained from the comparison and correlation of the single particle results with different fractions of the bulk concentrations of elements such as Al, Ca, Mn, Fe, Zn and Ba.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1989T986200005 Publication Date 2003-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-4203; 1872-7581 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116699 Serial 7995
Permanent link to this record
 
 
Author Yao, X.; Amin-Ahmadi, B.; Li, Y.; Cao, S.; Ma, X.; Zhang, X.-P.; Schryvers, D.
Title Optimization of Automated Crystal Orientation Mapping in a TEM for Ni4Ti3 Precipitation in All-Round SMA Type A1 Journal article
Year 2016 Publication Shape memory and superelasticity Abbreviated Journal Shap Mem Superelasticity
Volume 2 Issue 2 Pages 286-297
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) Automated crystal orientation and phase mapping in TEM are applied to the quantification of Ni4Ti3 precipitates in Ni–Ti shape memory alloys which will be used for the implantation of artificial sphincters operating using the all-round shape memory effect. This paper focuses on the optimization process of the technique to obtain best values for all major parameters in the acquisition of electron diffraction patterns as well as template generation. With the obtained settings, vast statistical data on nano- and microstructures essential to the operation of these shape memory devices become available.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000408743700001 Publication Date 2016-11-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2199-384X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 2 Open Access
Notes X. Yao gratefully acknowledges the Chinese Scholarship Council (CSC) for providing a PhD scholarship. Research support was also provided by the Key Project of the Natural Science Foundation of Guangdong Province (S2013020012805) and the Natural Science Foundation of China under Grant No. 51401081. Approved Most recent IF: NA
Call Number EMAT @ emat @ c:irua:138600 Serial 4324
Permanent link to this record
 
 
Author Chirayath, V.A.; Callewaert, V.; Fairchild, A.J.; Chrysler, M.D.; Gladen, R.W.; Mcdonald, A.D.; Imam, S.K.; Shastry, K.; Koymen, A.R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A.H.
Title Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation Type A1 Journal article
Year 2017 Publication Nature communications Abbreviated Journal Nat Commun
Volume 8 Issue 8 Pages 16116
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract (down) Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000405398200001 Publication Date 2017-07-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 20 Open Access
Notes The experiments in this work were supported by the grant NSF DMR 1508719. A.H.W and A.R.K. gratefully acknowledge support for the building of advanced positron beam through the grant NSF DMR MRI 1338130. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this work were in part provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. Approved Most recent IF: 12.124
Call Number CMT @ cmt @ c:irua:144625 Serial 4627
Permanent link to this record
 
 
Author Giorgio, S.; Henry, C.R.; Pauwels, B.; Van Tendeloo, G.
Title Au particles supported on (110) anatase-TiO2 Type A1 Journal article
Year 2001 Publication Microstructure And Processing Abbreviated Journal Mat Sci Eng A-Struct
Volume 297 Issue 1-2 Pages 197-202
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (down) Au particles were prepared by evaporation in ultra high vacuum at high temperature, on the surfaces of TiO2 micro-spheres with the anatase structure. The morphology and the structural deformation in Au deposits were studied by high resolution transmission electron microscopy and image simulations by the multislice technique. The particles were polyhedral, limited by (100) and (111) faces. Patches with a hexagonal lattice were found around the particles, which was interpreted as thin Au islands on the surface. In these islands the Au lattice was deformed and perfectly accommodated to the (110) surface of TiO2. (C) 2001 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000166241400026 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-5093; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.094 Times cited 40 Open Access
Notes Approved Most recent IF: 3.094; 2001 IF: 0.978
Call Number UA @ lucian @ c:irua:104204 Serial 206
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Author Liu, P.; Arslan Irmak, E.; De Backer, A.; De wael, A.; Lobato, I.; Béché, A.; Van Aert, S.; Bals, S.
Title Three-dimensional atomic structure of supported Au nanoparticles at high temperature Type A1 Journal article
Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 13 Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (down) Au nanoparticles (NPs) deposited on CeO2 are extensively used as thermal catalysts since the morphology of the NPs is expected to be stable at elevated temperatures. Although it is well known that the activity of Au NPs depends on their size and surface structure, their three-dimensional (3D) structure at the atomic scale has not been completely characterized as a function of temperature. In this paper, we overcome the limitations of conventional electron tomography by combining atom counting applied to aberration-corrected scanning transmission electron microscopy images and molecular dynamics relaxation. In this manner, we are able to perform an atomic resolution 3D investigation of supported Au NPs. Our results enable us to characterize the 3D equilibrium structure of single NPs as a function of temperature. Moreover, the dynamic 3D structural evolution of the NPs at high temperatures, including surface layer jumping and crystalline transformations, has been studied.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000612999200029 Publication Date 2020-12-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 13 Open Access OpenAccess
Notes This work was supported by the European Research Council (Grant 815128 REALNANO to SB, Grant 770887 PICOMETRICS to SVA, Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A. D. w. and A. D. B. and project funding G.0267.18N.; sygma; esteem3JRA; esteem3reported Approved Most recent IF: 7.367
Call Number EMAT @ emat @c:irua:174858 Serial 6665
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Author Hu, S.; Gopinadhan, K.; Rakowski, A.; Neek-Amal, M.; Heine, T.; Grigorieva, I.V.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.
Title Transport of hydrogen isotopes through interlayer spacing in van der Waals crystals Type A1 Journal article
Year 2018 Publication Nature nanotechnology Abbreviated Journal Nat Nanotechnol
Volume 13 Issue 6 Pages 468-+
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract (down) Atoms start behaving as waves rather than classical particles if confined in spaces commensurate with their de Broglie wavelength. At room temperature this length is only about one angstrom even for the lightest atom, hydrogen. This restricts quantum-confinement phenomena for atomic species to the realm of very low temperatures(1-5). Here, we show that van der Waals gaps between atomic planes of layered crystals provide angstrom-size channels that make quantum confinement of protons apparent even at room temperature. Our transport measurements show that thermal protons experience a notably higher barrier than deuterons when entering van der Waals gaps in hexagonal boron nitride and molybdenum disulfide. This is attributed to the difference in the de Broglie wavelengths of the isotopes. Once inside the crystals, transport of both isotopes can be described by classical diffusion, albeit with unexpectedly fast rates comparable to that of protons in water. The demonstrated angstrom-size channels can be exploited for further studies of atomistic quantum confinement and, if the technology can be scaled up, for sieving hydrogen isotopes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000434715700015 Publication Date 2018-04-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1748-3387; 1748-3395 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 38.986 Times cited 32 Open Access
Notes ; The authors acknowledge support from the Lloyd's Register Foundation, EPSRC – EP/N010345/1, the European Research Council ARTIMATTER project – ERC-2012-ADG and from Graphene Flagship. M.L.-H. acknowledges a Leverhulme Early Career Fellowship. ; Approved Most recent IF: 38.986
Call Number UA @ lucian @ c:irua:152014UA @ admin @ c:irua:152014 Serial 5046
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Author Bal, K.M.; Neyts, E.C.
Title Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations Type A1 Journal article
Year 2016 Publication Chemical science Abbreviated Journal Chem Sci
Volume 7 Issue 7 Pages 5280-5286
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000380893900059 Publication Date 2016-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.668 Times cited 22 Open Access
Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. Approved Most recent IF: 8.668
Call Number c:irua:134577 c:irua:135670 Serial 4105
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Author Neek-Amal, M.; Peeters, F.M.
Title Graphene nanoribbons subjected to axial stress Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 8 Pages 085432-085432,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) Atomistic simulations are used to study the bending of rectangular graphene nanoribbons subjected to axial stress both for free boundary and supported boundary conditions. The shapes of the deformations of the buckled graphene nanoribbons, for small values of the stress, are sine waves where the number of nodal lines depend on the longitudinal size of the system and the applied boundary condition. The buckling strain for the supported boundary condition is found to be independent of the longitudinal size and estimated to be 0.86%. From a calculation of the free energy at finite temperature we find that the equilibrium projected two-dimensional area of the graphene nanoribbon is less than the area of a flat sheet. At the optimum length the boundary strain for the supported boundary condition is 0.48%.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000281065100007 Publication Date 2010-08-20
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 92 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:84583 Serial 1373
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Author Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C.
Title Free energy barriers from biased molecular dynamics simulations Type A1 Journal article
Year 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 153 Issue 11 Pages 114118
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000574665600004 Publication Date 2020-09-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.4 Times cited Open Access
Notes Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. Approved Most recent IF: 4.4; 2020 IF: 2.965
Call Number PLASMANT @ plasmant @c:irua:172456 Serial 6420
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Author Psilodimitrakopoulos, S.; Orekhov, A.; Mouchliadis, L.; Jannis, D.; Maragkakis, G.M.; Kourmoulakis, G.; Gauquelin, N.; Kioseoglou, G.; Verbeeck, J.; Stratakis, E.
Title Optical versus electron diffraction imaging of Twist-angle in 2D transition metal dichalcogenide bilayers Type A1 Journal article
Year 2021 Publication npj 2D Materials and Applications Abbreviated Journal
Volume 5 Issue 1 Pages 77
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (down) Atomically thin two-dimensional (2D) materials can be vertically stacked with van der Waals bonds, which enable interlayer coupling. In the particular case of transition metal dichalcogenide (TMD) bilayers, the relative direction between the two monolayers, coined as twist-angle, modifies the crystal symmetry and creates a superlattice with exciting properties. Here, we demonstrate an all-optical method for pixel-by-pixel mapping of the twist-angle with a resolution of 0.55(degrees), via polarization-resolved second harmonic generation (P-SHG) microscopy and we compare it with four-dimensional scanning transmission electron microscopy (4D STEM). It is found that the twist-angle imaging of WS2 bilayers, using the P-SHG technique is in excellent agreement with that obtained using electron diffraction. The main advantages of the optical approach are that the characterization is performed on the same substrate that the device is created on and that it is three orders of magnitude faster than the 4D STEM. We envisage that the optical P-SHG imaging could become the gold standard for the quality examination of TMD superlattice-based devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000694849200001 Publication Date 2021-09-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2397-7132 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 4 Open Access OpenAccess
Notes This research has been co-financed by the European Union and Greek national funds through the Operational Program Competitiveness, Entrepreneurship and Innovation, under the call European R & T Cooperation-Grant Act of Hellenic Institutions that have successfully participated in Joint Calls for Proposals of European Networks ERA NETS (National project code: GRAPH-EYE T8 Epsilon Rho Alpha 2-00009 and European code: 26632, FLAGERA). L.M., G.Ko. and G.Ki. acknowledge funding by the Hellenic Foundation for Research and Innovation (H.F.R.I.) under the “First Call for H.F.R.I. Research Projects to support Faculty members and Researchers and the procurement of high-cost research equipment grant” (Project No: HFRI-FM17-3034). GKi, S.P. and G.M.M. acknowledge funding from a research co-financed by Greece and the European Union (European Social Fund-ESF) through the Operational Programme “Human Resources Development, Education and Lifelong Learning 2014-2020” in the context of the project “Crystal quality control of two-dimensional materials and their heterostructures via imaging of their non-linear optical properties” (MIS 5050340)“. J.V acknowledges funding from FWO G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund, EU. J.V. and N.G. acknowledge funding from the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717-ESTEEM3. J.V. N.G. and A.O. acknowledge funding through a GOA project ”Solarpaint" of the University of Antwerp. Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:181610 Serial 6877
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Author Yagmurcukardes, M.; Peeters, F.M.; Senger, R.T.; Sahin, H.
Title Nanoribbons: From fundamentals to state-of-the-art applications Type A1 Journal article
Year 2016 Publication Applied physics reviews Abbreviated Journal Appl Phys Rev
Volume 3 Issue 3 Pages 041302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and optical properties may differ dramatically when their one-dimensional forms are synthesized. The present article aims to review the recent advances in synthesis techniques and theoretical studies on NRs. The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs) with their advantages and disadvantages. In addition, theoretical investigations on width and edge-shape-dependent electronic and magnetic properties, functionalization effects, and quantum transport properties of GNRs are reviewed. We then devote time to the NRs of the transition metal dichalcogenides (TMDs) family. First, various synthesis techniques, E-field-tunable electronic and magnetic properties, and edge-dependent thermoelectric performance of NRs of MoS2 and WS2 are discussed. Then, strongly anisotropic properties, growth-dependent morphology, and the weakly width-dependent bandgap of ReS2 NRs are summarized. Next we discuss TMDs having a T-phase morphology such as TiSe2 and stable single layer NRs of mono-chalcogenides. Strong edge-type dependence on characteristics of GaS NRs, width-dependent Seebeck coefficient of SnSe NRs, and experimental analysis on the stability of ZnSe NRs are reviewed. We then focus on the most recently emerging NRs belonging to the class of transition metal trichalcogenides which provide ultra-high electron mobility and highly anisotropic quasi-1D properties. In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene, germanene, and stanene) are reviewed. Observation of substrate-independent quantum well states, edge and width dependent properties, the topological phase of silicene NRs are reviewed. In addition, H-2 concentration-dependent transport properties and anisotropic dielectric function of GeNRs and electric field and strain sensitive I-V characteristics of SnNRs are reviewed. We review both experimental and theoretical studies on the NRs of group III-V compounds. While defect and N-termination dependent conductance are highlighted for boron nitride NRs, aluminum nitride NRs are of importance due to their dangling bond, electric field, and strain dependent electronic and magnetic properties. Finally, superlattice structure of NRs of GaN/AlN, Si/Ge, G/BN, and MoS2/WS2 is reviewed. Published by AIP Publishing.
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Corporate Author Thesis
Publisher Amer inst physics Place of Publication Melville Editor
Language Wos 000390443800013 Publication Date 2016-11-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1931-9401 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.667 Times cited 63 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges the support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through Project No. 114F397. F.M.P. was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: 13.667
Call Number UA @ lucian @ c:irua:140299 Serial 4457
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Author He, L.; Wang, H.; Chen, L.; Wang, X.; Xie, H.; Jiang, C.; Li, C.; Elibol, K.; Meyer, J.; Watanabe, K.; Taniguchi, T.; Wu, Z.; Wang, W.; Ni, Z.; Miao, X.; Zhang, C.; Zhang, D.; Wang, H.; Xie, X.
Title Isolating hydrogen in hexagonal boron nitride bubbles by a plasma treatment Type A1 Journal article
Year 2019 Publication Nature communications Abbreviated Journal Nat Commun
Volume 10 Issue 1 Pages 2815
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (down) Atomically thin hexagonal boron nitride (h-BN) is often regarded as an elastic film that is impermeable to gases. The high stabilities in thermal and chemical properties allow h-BN to serve as a gas barrier under extreme conditions. Here, we demonstrate the isolation of hydrogen in bubbles of h-BN via plasma treatment. Detailed characterizations reveal that the substrates do not show chemical change after treatment. The bubbles are found to withstand thermal treatment in air, even at 800°C. Scanning transmission electron microscopy investigation shows that the h-BN multilayer has a unique aligned porous stacking nature, which is essential for the character of being transparent to atomic hydrogen but impermeable to hydrogen molecules. In addition, we successfully demonstrated the extraction of hydrogen gases from gaseous compounds or mixtures containing hydrogen element. The successful production of hydrogen bubbles on h-BN flakes has potential for further application in nano/ micro-electromechanical systems and hydrogen storage.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000473002500004 Publication Date 2019-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 8 Open Access Not_Open_Access
Notes The work was partially supported by the National Key R&D program (Grant No. 2017YFF0206106), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000), the National Science Foundation of China (Grant Nos. 51772317, 51302096), the Science and Technology Commission of Shanghai Municipality (Grant No. 16ZR1442700), the Hubei Provincial Natural Science Foundation of China (Grant No. ZRMS2017000370), and the Fundamental Research Funds of Wuhan City (No. 2016060101010075). K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan and JSPS KAKENHI Grant Numbers JP15K21722. C.L. acknowledges support from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grants No. 656378—Interfacial Reactions. L.H. acknowledges financial support from the program of China Scholarships Council (No. 201706160037). H.W. and D.Z. thank Y. Gu, Y. Ma, X. Chen (Shanghai Institute of Technical Physics, Chinese Academy of Sciences) for FTIR spectra measurement. L.C. and L.H. thank Q. Liu and Z. Liu (Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences) for measurement in XPS spectra and mass spectra. Approved Most recent IF: 12.124
Call Number EMAT @ emat @c:irua:160714 Serial 5191
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Author Sahin, H.; Leenaerts, O.; Singh, S.K.; Peeters, F.M.
Title Graphane Type A1 Journal article
Year 2015 Publication Wiley Interdisciplinary Reviews: Computational Molecular Science Abbreviated Journal Wires Comput Mol Sci
Volume 5 Issue 5 Pages 255-272
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000352862700001 Publication Date 2015-03-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1759-0876; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 14.016 Times cited 54 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. H. Sahin is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 14.016; 2015 IF: 11.885
Call Number c:irua:125996 Serial 1366
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Author Egoavil, R.; Gauquelin, N.; Martinez, G.T.; Van Aert, S.; Van Tendeloo, G.; Verbeeck, J.
Title Atomic resolution mapping of phonon excitations in STEM-EELS experiments Type A1 Journal article
Year 2014 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 147 Issue Pages 1-7
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) Atomically resolved electron energy-loss spectroscopy experiments are commonplace in modern aberration-corrected transmission electron microscopes. Energy resolution has also been increasing steadily with the continuous improvement of electron monochromators. Electronic excitations however are known to be delocalized due to the long range interaction of the charged accelerated electrons with the electrons in a sample. This has made several scientists question the value of combined high spatial and energy resolution for mapping interband transitions and possibly phonon excitation in crystals. In this paper we demonstrate experimentally that atomic resolution information is indeed available at very low energy losses around 100 meV expressed as a modulation of the broadening of the zero loss peak. Careful data analysis allows us to get a glimpse of what are likely phonon excitations with both an energy loss and gain part. These experiments confirm recent theoretical predictions on the strong localization of phonon excitations as opposed to electronic excitations and show that a combination of atomic resolution and recent developments in increased energy resolution will offer great benefit for mapping phonon modes in real space.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000343157400001 Publication Date 2014-05-29
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 22 Open Access
Notes 246102 IFOX; 278510 VORTEX; 246791 COUNTATOMS; Hercules; 312483 ESTEEM2; esteem2jra3 ECASJO; Approved Most recent IF: 2.843; 2014 IF: 2.436
Call Number UA @ lucian @ c:irua:118332UA @ admin @ c:irua:118332 Serial 177
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Author Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
Title Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study Type A1 Journal article
Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 119 Issue 119 Pages 6592-6603
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
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Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000351970800015 Publication Date 2015-03-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 10 Open Access
Notes Approved Most recent IF: 4.536; 2015 IF: 4.772
Call Number c:irua:125544 Serial 171
Permanent link to this record
 
 
Author Shah, N.A.; Li, L.L.; Mosallanejad, V.; Peeters, F.M.; Guo, G.-P.
Title Transport characteristics of multi-terminal pristine and defective phosphorene systems Type A1 Journal article
Year 2019 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 30 Issue 45 Pages 455705
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract (down) Atomic vacancies and nanopores act as local scattering centers and modify the transport properties of charge carriers in phosphorene nanoribbons (PNRs). We investigate the influence of such atomic defects on the electronic transport of multi-terminal PNR. We use the non-equilibrium Green's function approach within the tight-binding framework to calculate the transmission coefficient and the conductance. Terminals induce band mixing resulting in oscillations in the conductance. In the presence of atomic vacancies and nanopores the conductance between non-axial terminals exhibit constructive scattering, which is in contrast to mono-axial two-terminal systems where the conductance exhibits destructive scattering. This can be understood from the spatial local density of states of the transport modes in the system. Our results provide fundamental insights into the electronic transport in PNR-based multi-terminal systems and into the ability of atomic defects and nanopores through tuning the transport properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000483049100001 Publication Date 2019-08-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 8 Open Access
Notes ; This work was supported by the National Key Research and Development Program of China (Grant No. 2016YFA0301700), the NNSFC (Grant No. 11625419), the Strategic Priority Research Program of the CAS (Grant Nos. XDB24030601 and XDB30000000), the Anhui initiative in Quantum information Technologies (Grants No. AHY080000), and the Flemish Science Foundation (FWO-Vl). This work was also supported by the Chinese Academy of Sciences and the World Academy of Science for the advancement of science in developing countries. ; Approved Most recent IF: 3.44
Call Number UA @ admin @ c:irua:162760 Serial 5429
Permanent link to this record
 
 
Author Bogaerts, A.
Title Glow discharge optical spectroscopy and mass spectrometry Type H1 Book chapter
Year 2016 Publication Abbreviated Journal
Volume Issue Pages 1-31
Keywords H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Atomic Spectroscopy Optical (atomic absorption spectroscopy, AAS; atomic emission spectroscopy, AES; atomic fluorescence spectroscopy, AFS; and optogalvanic spectroscopy) and mass spectrometric (magnetic sector, quadrupole mass analyzer, QMA; quadrupole ion trap, QIT; Fourier transform ion cyclotron resonance, FTICR; and time-of-flight, TOF) instrumentation are well suited for coupling to the glow discharge (GD). The GD is a relatively simple device. A potential gradient (500–1500 V) is applied between an anode and a cathode. In most cases, the sample is also the cathode. A noble gas (mostly Ar) is introduced into the discharge region before power initiation. When a potential is applied, electrons are accelerated toward the anode. As these electrons accelerate, they collide with gas atoms. A fraction of these collisions are of sufficient energy to remove an electron from a support gas atom, forming an ion. These ions are, in turn, accelerated toward the cathode. These ions impinge on the surface of the cathode, sputtering sample atoms from the surface. Sputtered atoms that do not redeposit on the surface diffuse into the excitation/ionization regions of the plasma where they can undergo excitation and/or ionization via a number of collisional processes, and the photons or ions created in this way can be detected with optical emission spectroscopy or mass spectrometry. GD sources offer a number of distinct advantages that make them well suited for specific types of analyses. These sources afford direct analysis of solid samples, thus minimizing the sample preparation required for analysis. The nature of the plasma also provides mutually exclusive atomization and excitation processes that help to minimize the matrix effects that plague so many other elemental techniques. In recent years, there is also increasing interest for using GD sources for liquid and gas analyses. In this article, first, the principles of operation of the GD plasma are reviewed, with an emphasis on how those principles relate to optical spectroscopy and mass spectrometry. Basic applications of the GD techniques are considered next. These include bulk analysis, surface analysis, and the analysis of solution and gaseous samples. The requirements necessary to obtain optical information are addressed following the analytical applications. This article focuses on the instrumentation needed to make optical measurements using the GD as an atomization/excitation source. Finally, mass spectrometric instrumentation and interfaces are addressed as they pertain to the use of a GD plasma as an ion source. GD sources provide analytically useful gas-phase species from solid samples. These sources can be interfaced with a variety of spectroscopic and spectrometric instruments for both quantitative and qualitative analyses.
Address
Corporate Author Thesis
Publisher John Wiley & Sons Place of Publication Chichester Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN 978-0-470-02731-8 Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:132064 Serial 4187
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Author Bogaerts, A.
Title Glow discharge optical spectroscopy and mass spectrometry Type A1 Journal article
Year 2016 Publication Abbreviated Journal
Volume Issue Pages
Keywords A1 Journal article; PLASMANT
Abstract (down) Atomic Spectroscopy Optical (atomic absorption spectroscopy, AAS; atomic emission spectroscopy, AES; atomic fluorescence spectroscopy, AFS; and optogalvanic spectroscopy) and mass spectrometric (magnetic sector, quadrupole mass analyzer, QMA; quadrupole ion trap, QIT; Fourier transform ion cyclotron resonance, FTICR; and time-of-flight, TOF) instrumentation are well suited for coupling to the glow discharge (GD). The GD is a relatively simple device. A potential gradient (500–1500 V) is applied between an anode and a cathode. In most cases, the sample is also the cathode. A noble gas (mostly Ar) is introduced into the discharge region before power initiation. When a potential is applied, electrons are accelerated toward the anode. As these electrons accelerate, they collide with gas atoms. A fraction of these collisions are of sufficient energy to remove an electron from a support gas atom, forming an ion. These ions are, in turn, accelerated toward the cathode. These ions impinge on the surface of the cathode, sputtering sample atoms from the surface. Sputtered atoms that do not redeposit on the surface diffuse into the excitation/ionization regions of the plasma where they can undergo excitation and/or ionization via a number of collisional processes, and the photons or ions created in this way can be detected with optical emission spectroscopy or mass spectrometry. GD sources offer a number of distinct advantages that make them well suited for specific types of analyses. These sources afford direct analysis of solid samples, thus minimizing the sample preparation required for analysis. The nature of the plasma also provides mutually exclusive atomization and excitation processes that help to minimize the matrix effects that plague so many other elemental techniques. In recent years, there is also increasing interest for using GD sources for liquid and gas analyses. In this article, first, the principles of operation of the GD plasma are reviewed, with an emphasis on how those principles relate to optical spectroscopy and mass spectrometry. Basic applications of the GD techniques are considered next. These include bulk analysis, surface analysis, and the analysis of solution and gaseous samples. The requirements necessary to obtain optical information are addressed following the analytical applications. This article focuses on the instrumentation needed to make optical measurements using the GD as an atomization/excitation source. Finally, mass spectrometric instrumentation and interfaces are addressed as they pertain to the use of a GD plasma as an ion source. GD sources provide analytically useful gas-phase species from solid samples. These sources can be interfaced with a variety of spectroscopic and spectrometric instruments for both quantitative and qualitative analyses.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2006-09-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @ Serial 4282
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Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
Title Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue 6 Pages 10306
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
Address PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000367584500001 Publication Date 2015-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 37 Open Access
Notes The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number c:irua:129975 Serial 3990
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Author Khalilov, U.; Vets, C.; Neyts, E.C.
Title Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs Type A1 Journal article
Year 2019 Publication Nanoscale Horizons Abbreviated Journal Nanoscale Horiz.
Volume 4 Issue 3 Pages 674-682
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) Atomic scale simulations have been shown to be a powerful tool for elucidating the growth mechanisms of carbon nanotubes. The growth picture is however not entirely clear yet due to the gap between current simulations and real experiments. We here simulate for the first time the nucleation and subsequent growth of single-wall carbon nanotubes (SWNTs) from oxygen-containing hydrocarbon feedstocks using the hybrid Molecular Dynamics/Monte Carlo technique. The underlying nucleation mechanisms of Ni-catalysed SWNT growth are discussed in detail. Specifically, we find that as a function of the feedstock, different carbon fractions may emerge as the main growth species, due to a competition between the feedstock decomposition, its rehydroxylation and its contribution to etching of the growing SWNT. This study provides a further understanding of the feedstock effects in SWNT growth in comparison with available experimental evidence as well as with<italic>ab initio</italic>and other simulation data, thereby reducing the simulation–experiment gap.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471816500011 Publication Date 2019-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2055-6756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access Not_Open_Access: Available from 03.01.2020
Notes Fonds Wetenschappelijk Onderzoek, 12M1318N 1S22516N ; The authors gratefully acknowledge financial support from the Research Foundation Flanders (FWO), Belgium (Grant numbers 12M1318N and 1S22516N). The work was carried out in part using the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by FWO and the Flemish Government (Department EWI). We thank Prof. A. C. T. van Duin for sharing the reax-code and forcefield parameters. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:159658 Serial 5169
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Author Plumadore, R.; Baskurt, M.; Boddison-Chouinard, J.; Lopinski, G.; Modarresi, M.; Potasz, P.; Hawrylak, P.; Sahin, H.; Peeters, F.M.; Luican-Mayer, A.
Title Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 20 Pages 205408
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) Atomic scale defects in semiconductors enable their technological applications and realization of different quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS2. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000587595800007 Publication Date 2020-11-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 9 Open Access
Notes ; The authors acknowledge funding from National Sciences and Engineering Research Council (NSERC) Discovery Grant No. RGPIN-2016-06717. We also acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) through QC2DM Strategic Project No. STPGP 521420. P.H. thanks uOttawa Research Chair in Quantum Theory of Materials for support. P.P. acknowledges partial financial support from National Science Center (NCN), Poland, Grant Maestro No. 2014/14/A/ST3/00654, and calculations were performed in theWroclaw Center for Networking and Supercomputing. H.S. acknowledges financial support from TUBITAK under Project No. 117F095 and from Turkish Academy of Sciences under the GEBIP program. Our computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:173525 Serial 6584
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