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Role of Superlattice Phonons in Charge Localization Across Quantum Dot Arrays.
ACS Nano
January 2025
Department of Chemistry, University of California Berkeley, Berkeley, California 94720, United States.
Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the transport in such systems is related to the hybridization between the QDs. Recent experiments have successfully synthesized QD molecules, arrays, and assemblies by directly fusing the QDs, with enhanced hybridization leading to high carrier mobilities and coherent band-like electronic transport.
View Article and Find Full Text PDFRising seas endanger maritime heritage.
Science
January 2025
Department of Anthropology, University of Oregon, Eugene, OR, USA.
Oxygen Activation Biocatalytic Precipitation Strategy Based on a Bimetallic Single-Atom Catalyst for Photoelectrochemical Biosensing.
Anal Chem
January 2025
Key Laboratory of Optic-Electric Sensing and Analytical Chemistry for Life Science, MOE; College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, PR China.
The traditional biocatalytic precipitation (BCP) strategy often required the participation of HO, but HO had the problem of self-decomposition, which prevented its application in quantitative analysis. This work first found that a bimetallic single-atom catalyst (Co/Zn-N-C SAC) could effectively activate dissolved O to produce reactive oxygen species (ROS) due to its superior oxidase (OXD)-like activity. Experimental investigations demonstrated that Co/Zn-N-C SAC preferred to produce highly active hydroxyl radicals (OH), which oxidized 3-amino-9-ethyl carbazole (AEC) to produce reddish-brown insoluble precipitates.
View Article and Find Full Text PDFQuantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene.
J Mol Model
January 2025
Department of Chemistry, Federal Institute of Education, Science and Technology of Espírito Santo, Av. Min. Salgado Filho, Vila Velha, 29106-010, Espírito Santo, Brazil.
Context: This study presents quantum chemical analysis of 14 distinct carbon-based nanostructures (CBN), ranging from simple molecules, like benzene, to more complex structures, such as coronene, which serves as an exemplary graphene-like model. The investigation focuses on elucidating the relationships between molecular orbital (MO) energies, the energy band gaps, electron occupation numbers (eON), electronic conduction, and the compound topologies, seeking to find the one that approaches most of a graphene-like structure for in silico studies. Through detailed examination of molecular properties including chemical hardness and chemical potential, we demonstrate that the electronic exchange between orbitals is directly influenced by the structural topology of the carbon-based nanostructures, as the electron occupation numbers and the molecular orbital energies.
View Article and Find Full Text PDFEffect of composition, temperature, and grain size on mechanical behavior and deformation mechanism of lightweight magnesium alloy.
J Mol Model
January 2025
Department of Mechanical Engineering, National Kaohsiung University of Science and Technology, Kaohsiung, 807, Taiwan.
Context: To address the severe fuel crisis and environmental pollution, the use of lightweight metal materials, such as AZ alloy, represents an optimal solution. This study investigates the mechanical behavior and deformation mechanism of AZ alloys under uniaxial compressive using molecular dynamics (MD) simulations. The influence of various compositions, grain sizes (GSs), and temperatures on the compressive stress, the ultimate compressive strength (UCS), compressive yield stress (CYS), Young's modulus (E), shear strain, phase transformation, dislocation distribution, and total deformation length is thoroughly examined.
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