Matches in SemOpenAlex for { <https://semopenalex.org/work/W1978640975> ?p ?o ?g. }
- W1978640975 abstract "Geometries, electronic states, charge distributions, and stability of ${mathrm{Cu}}_{nensuremath{-}1}mathrm{Ag}$ $(n=2--8)$ neutral and cationic clusters have been investigated using density functional theory. Structural optimization and frequency analyses were performed with the basis set of Lanl2dz. Our results reveal that all neutral and charged ${mathrm{Cu}}_{nensuremath{-}1}mathrm{Ag}$ $(n=2--8)$ clusters can be derived from a substitution of the peripheral position occupied by Cu atom with an Ag atom in the corresponding ${mathrm{Cu}}_{n}$ $(n=2--8)$. The atoms at peripheral positions have a preference for bearing the most negative or least positive charges in the smaller clusters $(n<8)$. All atomic charges depend on their atomic positions and ability to obtain or lose electrons in the cluster. In various copper-silver species, ${mathrm{Cu}}_{nensuremath{-}1}mathrm{Ag}$ ($n=text{even}$ number) and ${mathrm{Cu}}_{nensuremath{-}1}{mathrm{Ag}}^{+}$ ($n=text{odd}$ number) clusters are predicted to be more stable, which can be attributed to difficultly removing an electron from the doubly occupied HOMO of a closed-shell system." @default.
- W1978640975 created "2016-06-24" @default.
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- W1978640975 date "2006-06-21" @default.
- W1978640975 modified "2023-10-09" @default.
- W1978640975 title "Structures and charge distributions of cationic and neutral<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi mathvariant=normal>Cu</mml:mi><mml:mrow><mml:mi>n</mml:mi><mml:mo>−</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msub><mml:mi mathvariant=normal>Ag</mml:mi></mml:mrow></mml:math>clusters<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mo>(</mml:mo><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>2</…" @default.
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- W1978640975 doi "https://doi.org/10.1103/physrevb.73.235423" @default.
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