Spatially extended defects such as the center give rise to an effective defect charge density which may produce important polarizations in the crystal. The electric field in the crystal depends upon these induced dipoles. Lattice summations for the contribution to the electric field which arises from ionic shells centered about the defect are evaluated for the NaCl and CaF lattice structures.
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http://dx.doi.org/10.6028/jres.072A.039 | DOI Listing |
J Mol Model
January 2025
Department of Chemistry, Birla Institute of Technology and Science, Pilani - K. K. Birla Goa Campus, Zuarinagar, 403726, Goa, India.
Context: Donor-acceptor (D-A) complexes, formed between two or more molecules held together by intermolecular forces, show interesting tunable properties and found applications in diverse fields, including semiconductors, catalysis, and sensors. In this study, we investigated the D-A complexes formed between perylene and 7,7,8,8-tetracyanoquinodimethane (TCNQ) and their chalcogen (S, Se) and fluorine derivatives. It was observed that interaction energies due to complex formation increase while the HOMO-LUMO gaps decrease with chalcogen substitutions.
View Article and Find Full Text PDFJ Agric Food Chem
January 2025
CAS Key Laboratory of Bio-inspired Materials and Interfacial Science, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences; Future Technology College, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China.
Many diseases and pests are fond of the backs of leaves, making wraparound deposition essential for enhancing agrochemical utilization and minimizing environmental hazards. We present a superhydrophobic surface decorated with fluorinated-SiO nanoparticles on the adaxial (front) side, improving sprayed droplet wraparound behaviors and achieving a 10-fold increase in abaxial (backside) deposition without using an electrostatic sprayer. Solid-liquid contact electrification boosts the positive charge-to-mass ratio of rebound spraying from 17 to 454 nC g, with the abaxial surface acquiring opposite electric charges at kilovolt-level voltages.
View Article and Find Full Text PDFInorg Chem
January 2025
School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China.
N-heterocyclic carbene (NHC)-based phosphorescent iridium complexes have attracted extensive attention due to their good optical properties and high stability in recent years. However, currently reported NHC-based iridium complexes can easily achieve emission of blue, green, or even ultraviolet light, while emission of red or deep-red light is relatively rare. Here, we report a new family of NHC-based deep-red iridium complexes (Ir1, Ir2, Ir3, and Ir4) featuring three-charge (0, -1, -2) ligands.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
A multiscale quantum mechanical (QM)/classical approach is presented that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter is described by a combined atomistic-continuum model, where the core is described using the implicit boundary element method (BEM) and the surface retains a fully atomistic picture and is treated employing the frequency-dependent fluctuating charge and fluctuating dipole (ωFQFμ) approach. The integrated QM/ωFQFμ-BEM model is numerically compared with state-of-the-art fully atomistic approaches, and the quality of the continuum/core partition is evaluated.
View Article and Find Full Text PDFAdv Mater
January 2025
MOE Key Laboratory for UV Light-Emitting Materials and Technology, Department of Physics, Northeast Normal University, Changchun, 130024, P. R. China.
Avoiding severe structural distortion, irreversible phase transition, and realizing the stabilized multielectron redox are vital for promoting the development of high-performance NASICON-type cathode materials for sodium-ion batteries (SIBs). Herein, a high-entropy NaVFeTiMnCr(PO) (HE-NaTMP) cathode material is prepared by ultrafast high-temperature shock, which inhibits the possibility of phase separation and achieves reversible and stable multielectron transfer of 2.4/2.
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