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- W1639348525 abstract "A series of endofullerenes M@C60 were calculated from the first principles (unrestricted Hartree Fock and DFT B3LYP) methods with effective core potential (M = Ag, Cs) and all-electronic basis set (M = Li, Na, Cu). An arbitrary symmetry distortion (down to C1 point group) was assumed. The geometrical and electronic properties of M@C60 are compared for this series of endoatoms including the off-center position of enoatoms within C60, effective charges and spin density. The latter values are featured for Ag@C60 and Cu@C60." @default.
- W1639348525 created "2016-06-24" @default.
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- W1639348525 date "2008-12-01" @default.
- W1639348525 modified "2023-09-27" @default.
- W1639348525 title "Calculation of geometrical and spin features of a series of metal-endofullerenes" @default.
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- W1639348525 hasPublicationYear "2008" @default.
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