Structure stability of free copper nanoclusters: FSA-DFT Cu-building and FDM-XANES study
نویسندگان
چکیده
منابع مشابه
Theoretical model of copper Cu(I)/Cu(II) hydration. DFT and ab initio quantum chemical study
Hydration study of both Cu and Cu cations in variable water environment was performed using the DFT method. After optimization using B3PW91 functional, stabilization energies with and without ligand repulsion were calculated using B3LYP functional. It was found that optimal Cu coordination involves two directly bonded solvent molecules while Cu cation prefers 4 (or 5) coordinated waters in the ...
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In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...
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منطقه ی آسیای مرکزی وقفقاز به عنوان منطقه ای تاریخی و به دلیل دارا بودن ذخایر عظیم هیدرو کربنی از اهمیت ویژه ای برخوردار است. کشورهای این منطقه از عوامل عمده ی بی ثباتی نظیر عوامل جغرافیایی، اقتصادی، امنیتی، اجتماعی و سیاسی رنج می برند. پس از فروپاشی اتحاد جماهیر شوروی کشورهای منطقه از نعمت استقلال ناخواسته ای برخوردار شدند که مشکلات فوق را برای آن ها چندین برابر می کرد. در این روند برخی از این...
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Wet chemical reduction of metal ions, a common strategy for synthesizing metal nanoparticles, strongly depends on the electric potential of the metal, and its applications to late transition metal clusters have been limited to special cases. Here, we describe copper nanoclusters grown by synchrotron radiolysis in concert with wet chemistry. The local structure of copper aggregates grown by redu...
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A complex of N, N, N', N', -tetramethylated ethylenediamine, TMEDA, with CuCI is prepared. The crystal and molecular structure of this complex is characterized by a single-crystal X-ray diffraction study. The complex is found to contain [Cu (TMEDA) ] cation which is nearly tetrahedral and the [CuCI ) anion is linear which Cu lies on a center of symmetry. Crystals are monoclinic space grou...
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ژورنال
عنوان ژورنال: Journal of Electron Spectroscopy and Related Phenomena
سال: 2019
ISSN: 0368-2048
DOI: 10.1016/j.elspec.2019.05.005