Problem solving with pentagons: Tsai-type quasicrystal as a structural response to chemical pressure

Veronica M. Berns; Daniel C. Fredrickson

doi:10.1021/ic402412k

Problem solving with pentagons: Tsai-type quasicrystal as a structural response to chemical pressure

Veronica M. Berns, Daniel C. Fredrickson^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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.

Original language	English (US)
Pages (from-to)	12875-12877
Number of pages	3
Journal	Inorganic chemistry
Volume	52
Issue number	22
DOIs	https://doi.org/10.1021/ic402412k
State	Published - Nov 18 2013

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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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.",

author = "Berns, {Veronica M.} and Fredrickson, {Daniel C.}",

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AU - Fredrickson, Daniel C.

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Y1 - 2013/11/18

N2 - 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.

AB - 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.

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Problem solving with pentagons: Tsai-type quasicrystal as a structural response to chemical pressure

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