Quantum defect theory is applied to (time-dependent) density-functional calculations of Rydberg series for closed shell atoms: He, Be, and Ne. The performance and behavior of such calculations are much better quantified and understood in terms of the quantum defect rather than transition energies.
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http://dx.doi.org/10.1063/1.2173252 | DOI Listing |
Nano Lett
January 2025
Key Laboratory of Materials Physics of Ministry of Education, School of Physics, Zhengzhou University, Daxue Road 75, Zhengzhou 450052, China.
Ternary copper halides with an eco-friendly property have emerged as attractive candidates to replace toxic lead-containing perovskites for light-emitting diodes (LEDs), yet achieving long-wavelength electroluminescence remains unexplored. Herein, we report the first realization of orange-emitting LEDs (595 nm) based on nontoxic organic-inorganic PEACuI (PEA = β-phenylethylamine) films enabled by a nonionic surfactant poly(propylene glycol) bis(2-aminopropyl ether) (APPG) chemisorption. Experimental and theoretical analyses rationalize that the APPG additive has strong chemisorption with the Cu-I framework within the grain boundaries of PEACuI films, which not only improves the film's morphology but also passivates the iodine vacancy defects.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Guangdong University of Technology, No. 100 Waihuan Xi Road, Guangzhou Higher Education Mega Center, Panyu District, 510006, Guangzhou, CHINA.
To enable highly efficient in situ hydrogen release from methanol/water reforming at lower temperature, the integration of solar-energy offers a promising approach to activate methanol/water and substantially lower the activation energy of this reaction. Herein, we present a novel dual-vacancy defective hollow heterostructure derived from Metal-Organic Frameworks, featuring abundant surface hydroxyl groups and S/O vacancies, for photothermal-promoted methanol solution reforming into hydrogen. The [In2S3-x/In2O3-x](OH)y exhibits exceptional photothermal H2 evolution activity, achieving a production rate of 215.
View Article and Find Full Text PDFChemphyschem
January 2025
Chinese Academy of Sciences, Institute of Coal Chemistry, 27 South Taoyuan Road, Taiyuan, Shanxi, P.R.China, 030001, Taiyuan, CHINA.
Electric double layer capacitors (EDLC) require large specific surface area to provide high power density. The generation of pores increases the electrochemical capacitance with more graphitic edge planes exposed to the electrolyte. Conventional theory believes this increasing in capacitance is owed to the increased specific surface area, but our work uncovers another mechanism.
View Article and Find Full Text PDFMolecules
January 2025
Department of Chemistry, Middle Tennessee State University, 440 Friendship Street, Murfreesboro, TN 37132, USA.
Elevated dopamine (DA) levels in urine denote neuroblastoma, a pediatric cancer. Saccharide-derived carbon dots (CDs) were applied to assay DA detection in simulated urine (SU) while delineating the effects of graphene defect density on electrocatalytic activity. CDs were hydrothermally synthesized to vary graphene defect densities using sucrose, raffinose, and palatinose, depositing them onto glassy carbon electrodes (GCEs).
View Article and Find Full Text PDFNanomaterials (Basel)
January 2025
Institute of High Pressure Physics, Polish Academy of Sciences, Sokolowska 29/37, 01-142 Warsaw, Poland.
In situ X-ray reciprocal space mapping was performed during the interval heating and cooling of InGaN/GaN quantum wells (QWs) grown via metal-organic vapor phase epitaxy (MOVPE). Our detailed in situ X-ray analysis enabled us to track changes in the peak intensities and radial and angular broadenings of the reflection. By simulating the radial diffraction profiles recorded during the thermal cycle treatment, we demonstrate the presence of indium concentration distributions (ICDs) in the different QWs of the heterostructure (1.
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