We present a combined experimental and theoretical study of beam formation from a cryogenic buffer gas cell. Atoms and molecules are loaded into the cell by laser ablation of a target, and are cooled and swept out of the cell by a flow of cold helium. We study the thermalization and flow dynamics inside the cell and measure how the speed, temperature, divergence and extraction efficiency of the beam are influenced by the helium flow. We use a finite element model to simulate the flow dynamics and use the predictions of this model to interpret our experimental results.
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Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Faculty of Pharmacy, Wroclaw Medical University, Borowska 211A, Wrocław, 50-556, Poland.
Two new crystals of amantadinium salts were obtained from fenamic and tolfenamic acid. The salt of fenamic acid is a model compound for interaction analysis, while amantadinium tolfenamate is a composition of a drug used in the treatment of symptoms of Parkinsonism and as a nonsteroidal anti-inflammatory drug. The crystal structures were studied and a theoretical analysis of the hydrogen bonds and weak interactions was carried out using quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) methods.
View Article and Find Full Text PDFAcc Chem Res
January 2025
Department of Chemistry , University of California, Berkeley, California 94720, United States.
ConspectusColloidal nanocrystals are an interesting platform for studying the surface chemistry of materials due to their high surface area/volume ratios, which results in a large fraction of surface atoms. As synthesized, the surfaces of many colloidal nanocrystals are capped by organic ligands that help control their size and shape. While these organic ligands are necessary in synthesis, it is often desirable to replace them with other molecules to enhance their properties or to integrate them into devices.
View Article and Find Full Text PDFNat Chem
January 2025
Institute of Nanotechnology, Karlsruhe Institute of Technology, Karlsruhe, Germany.
Monocyclic π-aromatic compounds are ubiquitous throughout almost all fields of natural sciences-as synthons in industrial processes, as ligands of metal complexes for catalysis or sensing and as bioactive molecules. Planar organocycles stand out through their specific way of overcoming electron deficiency by a non-localizable set of (4n + 2)π electrons. By contrast, all-metal aromatic monocycles are still rare, as metal atoms prefer to form clusters with multiply bonded atoms instead.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Chemistry, Handique Girls' College, Guwahati , 781001, Assam, India.
Context: Cation-π and cation-lone pair interactions between 3d-metal (II) ions [Fe(II), Co(II), Ni(II) and Cu(II)] and furan are explored in the formation of 1:1 and 1:2 type complexes. Both cation-π (IE = -192.27 to -312.
View Article and Find Full Text PDFLangmuir
January 2025
College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China.
In area-selective atomic layer deposition (AS-ALD), small molecule inhibitors (SMIs) play a critical role in directing surface selectivity, preventing unwanted deposition on non-growth surfaces, and enabling precise thin-film formation essential for semiconductor and advanced manufacturing processes. This study utilizes grand canonical Monte Carlo (GCMC) simulations to investigate the competitive adsorption characteristics of three SMIs─aniline, 3-hexyne, and propanethiol (PT)─alongside trimethylaluminum (TMA) precursors on a Cu(111) surface. Single-component adsorption analyses reveal that aniline attains the highest coverage among the SMIs, attributed to its strong interaction with the Cu surface; however, this coverage decreases by approximately 42% in the presence of TMA, underscoring its susceptibility to competitive adsorption effects.
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