By the use of unsymmetrical one-range addition theorems for Slater type orbitals (STO) and Coulomb potential introduced by the author, the analytical formulae in terms of two- and three-center nuclear attraction integrals, and linear combination coefficients of molecular orbitals are derived for the potential produced by the charges of molecule. These formulae can be useful for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the STO are used in the combined Hartree-Fock-Roothaan (HFR) theory suggested by the author. It should be noted that the symmetry of the potential obtained is the same as the symmetry of the molecule. As an example of application, the calculations have been performed for the potential produced by the ground state of BH (3) molecule[Formula: see text].
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http://dx.doi.org/10.1007/s00894-011-1027-2 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
Key Laboratory of Advanced Ceramics and Machining Technology (Ministry of Education), and Tianjin Key Laboratory of Composite and Functional Materials, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China.
For lithium-ion batteries, silicon monoxide is a potential anode material, but its application is limited by its relatively large irreversible capacity loss, which leads to its low initial Coulombic efficiency (ICE). In this study, we conduct a two-step reaction for the formation of silicon oxide-based materials, including a magnesiothermic reduction of SiO with Mg, followed by the solid-state lithiation of silicon oxide with LiCO. Our results demonstrate that Mg can reduce SiO to Si and form MgSiO, while LiCO reacts with SiO to form LiSiO.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
School of Material Science and Engineering, Jiangsu Collaborative Innovation Center for Photovoltaic Science and Engineering, Jiangsu Province Cultivation Base for State Key Laboratory of Photovoltaic Science and Technology, Changzhou University, Changzhou 213164, China.
Lithium (Li) metal's extremely high specific energy and low potential make it critical for high-performance batteries. However, uncontrolled dendrite growth and an unstable solid-electrolyte interphase (SEI) during repeated cycling still seriously hinder its practical application in Li metal batteries. Herein, we demonstrate a facile and effective approach to fabricate a flexible and robust hybrid SEI layer using two kinds of organo-polysulfides with different sulfur chain lengths [bis(3-(triethoxysilyl)propyl)disulfide (Si-O-2S) and bis(3-(triethoxysilyl)propyl)tetrasulfide (Si-O-4S)] as the additives in the electrolyte.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.
This study investigates the motion of an electron in a Coulomb potential driven by an intense linearly polarized XUV laser pulse analyzed using Gordon-Volkov wave functions. The wave function is decomposed into spherical partial waves to model the scattered electron wave packet after the recollision with a proton. This interaction triggers high harmonic generation, producing coherent X-ray pulses with frequencies that are integer multiples of the XUV field.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Chemistry Division, Bhabha Atomic Research Centre, Mumbai, 400085, India.
The present study focuses on designing mutant peptides derived from the lanthanide binding tag (LBT) to enhance selectivity for trivalent actinide (An) ions over lanthanide (Ln) metal ions (M). The LBT is a short peptide consisting of only 17 amino acids, and is known for its high affinity towards Ln. LBT was modified by substituting hard-donor ligands like asparagine (ASN or N) and aspartic acid (ASP or D) with softer ligand cysteine (CYS or C) to create four mutant peptides: M-LBT (wild-type), M-N103C, M-D105C, and M-N103C-D105C.
View Article and Find Full Text PDFNanoscale
January 2025
Department of Electrical and Computer Engineering, National University of Singapore, 4 Engineering Drive 3, Singapore 117583.
The widespread proliferation and increasing use of portable electronic devices and wearables, and the recent developments in artificial intelligence and internet-of-things, have fuelled the need for high-density and low-voltage non-volatile memory devices. Nanocrystal memory, an emergent non-volatile memory (NVM) device that makes use of the Coulomb blockade effect, can potentially result in the scaling of the tunnel dielectric layer to a very small thickness. Since the nanocrystals are electrically isolated, potential charge leakage paths localized defects in the thin tunnel dielectric can be substantially reduced, unlike that in a continuous polysilicon floating gate structure.
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