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- W2012160770 abstract "Density functional calculations and structural minimization techniques have been employed to characterize the heterofullerene C48Si12. We improve upon current available density functional results by carrying out a structural search which has involved as much as 12 different isomers. We found a new most stable isomer featuring a compact Si pattern made of three adjacent subunits, two hexagons and one pentagon. Si–C interactions are characterized by electron transfer from the Si-rich regions, giving rise to a highly polar nanostructure." @default.
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- W2012160770 date "2005-04-01" @default.
- W2012160770 modified "2023-09-25" @default.
- W2012160770 title "First principles calculation study of multi-silicon doped fullerenes" @default.
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- W2012160770 doi "https://doi.org/10.1016/j.commatsci.2004.12.042" @default.
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