Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.44.5423 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Side group topological structure modified orbital and condensed state characteristics enhance the electrical anti-breakdown performance of polyolefin.
Phys Chem Chem Phys
January 2025
Department of Electrical Engineering, Tsinghua University, Beijing, 100084, China.
As an effective method to enhance the dielectric performance of polyolefin materials, polar side group modification has been extensively applied in the insulation and energy storage materials of electrical and electronic systems. In this work, two side groups with different topological structures were adopted, namely, vinyl acetate (VAc, aliphatic chain) and -vinyl-pyrrolidone (NVP, saturated ring), to modify polypropylene (PP) chemical grafting, and the effects of structural topology of the polar side group on the microscopic and macroscopic characteristics of PP, particularly on its electrical anti-breakdown ability, were investigated. Experimental results showed that the side group structural topology directly affected the crystallization and thermal properties of PP.
View Article and Find Full Text PDFDipole-Modulated Carrier Dynamics and Charge Transport Behavior of Ligand-Protected Metal Chalcogenide Nanoclusters.
Inorg Chem
January 2025
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Atomically precise nanoclusters, distinguished by their unique nuclearity- and structure-dependent properties, hold great promise for applications of energy conversion and electronic transport. However, the relationship between ligands and their properties remains a mystery yet to be unrevealed. Here, the influence of ligands on the electronic structures, optical properties, excited-state dynamics, and transport behavior of ReS dimer clusters with different ligands is explored using density functional theory combined with time-domain nonadiabatic molecular dynamic simulations.
View Article and Find Full Text PDFNanoarchitectonics of a Skin-Like Polymeric Hydrogel with High Anti-Swelling and Self-Adhesion Performance for Underwater Communication.
Macromol Rapid Commun
January 2025
Qingdao Innovation and Development Center, Harbin Engineering University, Qingdao, 266000, China.
Hydrogels are flexible materials characterized by a 3D network structure, which possess high water content and adjustable physicochemical properties. They have found widespread applications in tissue engineering, electronic skin, drug delivery, flexible sensors, and photothermal therapy. However, hydrogel networks often exhibit swelling behavior in aqueous environments, which can result in structural degradation and a loss of gel performance.
View Article and Find Full Text PDFThe low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states.
J Chem Phys
January 2025
School of Chemistry, University of St Andrews, North Haugh, Fife, St Andrews KY16 9ST, United Kingdom.
Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods.
View Article and Find Full Text PDFEnhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations.
J Chem Phys
January 2025
Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, USA.
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!