Role of alkali atoms inA4C60

1997/01/19 by O. Gunnarsson, Steven C. Erwin, S. C. Erwin +4 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Fullerene Chemistry and Applications #Graphene research and applications #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.57.2159

published as Phys. Rev. B 57, 2159 (1998) · 5 pages, revtex, 2 figures, submitted to Phys. Rev. B more information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene/

arxiv created 1997/01/19 · openalex publication_date 1998/01/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We show that hopping via alkali atoms plays an important role for the t_1u band of A₄C₆₀ (A=K, Rb), in strong contrast to A₃C₆₀. Thus the t_1u band is broadened by more than 40% by the presence of the alkali atoms. The difference between A₄C₆₀ and A₃C₆₀ is in particular due to the less symmetric location of the alkali atoms in A₄C₆₀. We present tight-binding and ab initio band-structure calculations to support our conclusions.

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