title: Problem solving with pentagons: Tsai-type quasicrystal as a structural response to chemical pressure.
abstract: Even after significant advances in the structural characterization of quasicrystals--phases whose diffraction patterns combine the sharp peaks normally associated with lattice periodicity and rotational symmetries antithetical to such periodicity--this new form of long-range order remains enigmatic. Here, we present DFT-chemical pressure calculations on the Tsai-type quasicrystal approximant CaCd6, which reveal how its icosahedral clusters can be traced to simple CaCu5-type (hP6) intermetallics. The results indicate that the Tsai-type clusters emerge from an atomic-size-driven transformation from planar arrangements to spherical clusters, recalling the relationship between graphene and C60.
authors.affiliation: Department of Chemistry, University of Wisconsin-Madison , 1101 University Avenue, Madison, Wisconsin 53706, United States.
authors.forename: Veronica M
authors.initials: VM
authors.lastname: Berns
authors.forename: Daniel C
authors.initials: DC
authors.lastname: Fredrickson