Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
The geometric structure and electronic structure of an imogolite nanotube have been studied using density functional theory (DFT). The calculation results indicate that the deformation of the material leads to structural electric charges on the tube wall. This hydrous aluminosilicate single-walled nanotube is a wide gap semiconductor with a direct band gap, E(g)∼3.67 eV at the Γ point, which may be promising for application in optoelectronic devices. In conjunction with the DFT calculations, molecular dynamics simulations based on empirical potentials are also performed to evaluate the mechanical properties of this material.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/0957-4484/19/17/175702 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Electronegativity-Induced Jahn-Teller Distortion Boosts Li-S Conversion on Asymmetric Cu Single-Atom Catalysts.
J Phys Chem A
September 2025
Department of Chemistry, Tsinghua University, Beijing 100084, China.
A series of Cu-based single-atom catalysts (SACs) with asymmetric coordination were designed to accelerate lithium-sulfur (Li-S) chemistry. The electronegativity contrast from the dopant induces a localized electronic asymmetry that amplifies Jahn-Teller distortion at the Cu center. This distortion profoundly modulates the Cu 3d electronic structure and its interaction with Li-S intermediates.
View Article and Find Full Text PDFQuantum chemical optimization and residue-specific stabilization of CDK20 inhibitors in hepatocellular carcinoma.
Mol Divers
September 2025
Department of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11942, Al Kharj, Saudi Arabia.
Cyclin-dependent kinase 20 (CDK20), also known as cell cycle-related kinase (CCRK), plays a pivotal role in hepatocellular carcinoma (HCC) progression by regulating β-catenin signaling and promoting uncontrolled proliferation. Despite its emerging significance, selective small-molecule inhibitors of CDK20 remain unexplored. In this study, a known CDK20 inhibitor, ISM042-2-048, was employed as a reference to retrieve structurally similar compounds from the PubChem database using an 85% similarity threshold.
View Article and Find Full Text PDFEnergy-synchronized X-ray absorption spectroscopy photoemission electron microscopy at Shanghai Synchrotron Radiation Facility (SSRF) for materials science.
J Synchrotron Radiat
November 2025
State Key Laboratory of Chemical Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
This study develops an integrated X-ray absorption spectroscopy (XAS) photoemission electron microscopy (PEEM) platform on beamline BL09U at the Shanghai Synchrotron Radiation Facility (SSRF), enabling nanoscale characterization of complex materials through energy-resolved imaging and local-area XAS. By using the wide range of energy tunability, full access to different polarizations and PEEM's surface sensitivity, we have established a gap-monochromator control system under the EPICS framework to synchronize the elliptically polarized undulator (EPU) gap and monochromator energy dynamically, optimizing photon flux stability for absorption fine structure analysis. Combining X-ray magnetic circular dichroism (XMCD) and X-ray magnetic linear dichroism (XMLD) with PEEM and local-area XAS, this platform achieves concurrent mapping of electronic structures and magnetic domains in ferromagnetic nano-patterns, as demonstrated through our studies of NiFe Permalloy using this system.
View Article and Find Full Text PDFLow-Dimensional Semiconducting Silver (Germanium, Tin) Polyphosphides - Incommensurately Modulated Derivates of the HgPbP Structure Type.
Inorg Chem
September 2025
Synthesis and Characterization of Innovative Materials, TUM School of Natural Sciences, Department of Chemistry, Technical University of Munich, Lichtenbergstraße 4, Garching b. München 85748, Germany.
Semiconductors with one-dimensional (1D) substructures are promising for next-generation optical and electronic devices due to their directional transport and flexibility. Representatives of this class include HgPbP-type materials. This study investigates the related semiconductors AgGeP and AgSnP.
View Article and Find Full Text PDFImproved Cardiac Structure and Ventricular-Arterial Coupling After Baroreflex Activation Therapy.
JACC Case Rep
September 2025
Cardiovascular Division, Department of Medicine, Froedtert and Medical College of Wisconsin, Milwaukee, Wisconsin, USA. Electronic address:
Baroreflex activation therapy (BAT) improves functional status, quality of life, and exercise capacity in patients with heart failure with reduced ejection fraction; however, its direct effects on reversing adverse cardiac remodeling as assessed by improvements in cardiac structure, function, and coupling with the arterial system remain unclear. We present 2 cases of patients who initially presented with decompensated heart failure, and despite initial medical therapy and continued outpatient follow-up, were unable to tolerate full escalation of guideline-directed medical therapy. The patients remained symptomatic, with high biomarker levels, poor functional capacity, severe heart failure symptoms, and objectively had decreased stroke volume, low left ventricular ejection fraction, and high left ventricular mass.
View Article and Find Full Text PDF