Polymer Chain Orientations in KC60 and RbC60 : Structural Analysis and Relation with Electronic Properties

TL;DR

This study uses single crystal X-ray diffraction to analyze polymer chain orientations in KC60 and RbC60, revealing structural differences that relate to their distinct electronic and magnetic properties.

Contribution

It provides the first detailed single crystal structural analysis of KC60 and RbC60, linking chain orientation differences to their electronic behaviors.

Findings

Different chain orientations in KC60 and RbC60

Structural differences relate to electronic and magnetic properties

Single crystal data clarifies previous powder diffraction ambiguities

Abstract

First single crystal X-ray diffraction studies of polymerized KC60 and RbC60 are presented. While powder diffraction studies showed no definite structural differences, the single crystal diffraction data analysis reveals different relative chain orientations in the two compounds. They are discussed in relation with semi-empirical energy calculations. The structural difference between KC60 and RbC60 may be a key feature for the understanding of their contrasted conducting and magnetic properties.