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- W9766900 abstract "Atomic impurities easily move through most of organic materials, often induce significant changes in electronic structures of host organic systems, and promote degradation of organic device performance. In this article, based on theoretical calculations, we explain how metal atoms diffuse in π-conjugated organic systems, ranging from systems made of two-dimensional metallic molecule (graphene sheet) to systems made of one and zero-dimensional semiconducting molecules (polyacetylene and oligoacene). It is shown that there exist common features of metal-atom diffusion to many organic systems; the small negativity atoms such as Al partially supply electrons to π* states of C–C bonds, are bounded to carbon systems with the ionic interaction, and diffuse across the C–C bonds with large barriers around 0.4–0.8 eV. On the other hand, the large negativity atoms like Au produce covalent-like bonds with π-orbitals of carbons, and prefer to move along the C–C bonds with small barriers less than 0.2 eV. These features are completely different from those of inorganic systems like Si." @default.
- W9766900 created "2016-06-24" @default.
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- W9766900 date "2014-11-19" @default.
- W9766900 modified "2023-09-26" @default.
- W9766900 title "Theory of Metal-Atom Diffusion in Organic Systems" @default.
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- W9766900 doi "https://doi.org/10.1007/978-4-431-55206-2_14" @default.
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