Role of Conduction Electrons in the ortho-KC₆₀ Polymer

1997/12/24 by Tadashi Ogitsu, T. Ogitsu, Ogitsu, T. +8
Chemistry · Materials Science · Physics and Astronomy · #Fullerene Chemistry and Applications #Graphene research and applications #Machine Learning in Materials Science #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/9712285

8 pages, 1 JPG figure, 4 Color JPG figures, uses REVTEX. Submitted to Phys.Rev.Lett

arxiv created 1997/12/24 · arxiv updated 2009/11/30

Abstract

We present first-principles band calculations as well as structural optimization of the orthorhombic K₁C₆₀ polymerized phase. We found three-dimensional inter-fullerene bonding/anti-bonding characters consisting of t_1u molecular orbitals with p-like symmetry in the conduction bands. The formation of the four-membered ring connecting the fullerenes lifts the p_x band from the continuous p_y-p_z band, where the z-axis is parallel to the chain. The asymmetry between p_x and p_y may play an important role in binding the chains with the rotational configuration proposed by Stephens et al.

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