Theory of Distinct Crystal Structures of Polymerized Fullerides AC60, A=K, Rb, Cs: the Specific Role of Alkalis
K. H. Michel, A. V. Nikolaev
Abstract
The polymer phases of AC60 form distinct crystal structures characterized by the mutual orientations of the (C60-)n chains. We show that the direct electric quadrupole interaction between chains always favors the orthorhombic structure Pmnn with alternating chain orientations. However the specific quadrupolar polarizability of the alkali metal ions leads to an indirect interchain coupling which favors the monoclinic structure I2/m with equal chain orientations. The competition between direct and indirect interactions explains the structural difference between KC60 and RbC60, CsC60.
Create a lesson
Related papers
First-Principles Calculations of the Electron-Hole-Pair Creation Energy in Semiconductors and Dielectrics
Dallin O. Nielsen, Massimo V. Fischetti
Trust-Limited Machine-Learning-Accelerated Nudged Elastic Band Calculations for Small-Polaron Hopping in Rutile TiO2
Ashish Kumar Singh, Irina V. Lebedeva
Molecular Precursor Chemistry Shapes Early-Stage Reaction Pathways in Nitrogen-Doped Carbon Nanotube Synthesis
Narayan N. Som, Lukasz Nowicki, Tomasz Gizewski et al.
Engineering Ferroelectric Phases in BaTiO3 Films via Buffer-Layer Induced Misfit Strain Reversal
A. S. Mikheykin, N. V. Lyanguzov, A. S. Konstantinov et al.
Domain-wall-to-domain interconversion in a polar conducting oxide
Martin F. Sarott, Majid Ahmadi, Johanna van Gent González et al.
Real-space obstruction control of the shift current in two-dimensional Quantum Spin Hall insulators
Michele Bagaglini, Mattia Iannetti, Jonas Erhardt et al.