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First-principles calculations on Fe-Pt nanoclusters of various morphologies
(Nature Publishing Group, 2017)
Bimetallic FePt nanoparticles with L1 0 structure are attracting a lot of attention due to their high magnetocrystalline anisotropy and high coercivity what makes them potential material for storage of ultra-high density ...
Fast-Response Single-Nanowire Photodetector Based on ZnO/WS2 Core/Shell Heterostructures
(American Chemical Society, 2018)
The surface plays an exceptionally important role in nanoscale materials, exerting a strong influence on their properties. Consequently, even a very thin coating can greatly improve the optoelectronic properties of ...
AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications
(Sciendo, 2018)
Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H 2 O and CO 2 to produce carbon and hydrogen, respectively, can ...
First-Principles Evaluation of the Morphology of WS2 Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts
(American Chemical Society, 2019)
One-dimensional tungsten disulfide (WS2) single-walled nanotubes (NTs) with either achiral, i.e., armchair (n, n) and zigzag-type (n, 0), or chiral (2n, n) configuration with diameters dNT > 1.9 nm have been found to be ...
First principles evaluation on photocatalytic suitability of 2H structured and [0001] oriented WS2 nanosheets and nanotubes
(Institute of Physics Publishing, 2019)
Pristine WS2 multilayer nanosheets (NSs), which thickness h NS varies from 1 to 12 monolayers (MLs), as well as single- and multi-walled nanotubes (SW and MW NTs) of different chirality, which diameter d NT exceeds 1.9 nm, ...
Growth and characterization of PbI2-decorated ZnO nanowires for photodetection applications
(Elsevier B.V., 2020)
In this study, we demonstrated for the first time the growth of ZnO nanowires (NWs) decorated with highly crystalline few-layer PbI2 and fabricated two-terminal single-nanowire photodetector devices to investigate the ...
Synthesis and characterization of GaN/ReS2, ZnS/ReS2 and ZnO/ReS2 core/shell nanowire heterostructures
(Elsevier B.V., 2021)
Layered 2D van der Waals (vdW) materials such as graphene and transition metal dichalcogenides have recently gained a great deal of scientific attention due to their unique properties and prospective applications in various ...
First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)
The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ...
2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range
(Elsevier B.V., 2020)
Currently a lot of attention is paid to 1D nanomaterials due to their advantages in comparison to bulk materials. They offer broad possibilities of application, including photocatalytic water splitting. Simulations of water ...
Simulation of Young's moduli for hexagonal ZnO [0 0 0 1]-oriented nanowires: first principles and molecular mechanical calculations
(IOP Publishing, 2017)
Morphologically reproducible wurtzite-structured zinc oxide nanowires (ZnO NWs) can be synthesized by different methods. Since ZnO NWs have been found to possess piezoelectricity, a comprehensive study of their mechanical ...