Experimental and theoretical evidence of charge transfer in multi-component alloys – how chemical interactions reduce atomic size mismatch
نویسندگان
چکیده
Ab initio DFT simulations show significant charge transfer in multi-component alloys reducing atomic mismatch, which is confirmed by X-ray photoelectron spectroscopy.
منابع مشابه
Experimental and theoretical evidence of charge transfer in weakly bound complexes of waterw
We report the definitive assessment of a measurable (half a kJ/mol) charge-transfer (CT) component in the interaction of water with the noble gases. The CT is found to be strongly stereoselective and is mediated by a highly asymmetric, donor/acceptor concerted role of the two hydrogen atoms, which can in fact dictate the equilibrium geometry of the adducts. This finding may be of general releva...
متن کاملExperimental and theoretical evidence of charge transfer in weakly bound complexes of water.
We report the definitive assessment of a measurable (half a kJ/mol) charge-transfer (CT) component in the interaction of water with the noble gases. The CT is found to be strongly stereoselective and is mediated by a highly asymmetric, donor/acceptor concerted role of the two hydrogen atoms, which can in fact dictate the equilibrium geometry of the adducts. This finding may be of general releva...
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ژورنال
عنوان ژورنال: Materials Chemistry Frontiers
سال: 2021
ISSN: ['2052-1537']
DOI: https://doi.org/10.1039/d1qm00380a