Polymeric fullerene chains in RbC60 and KC60

Ashfia Huq; P. W. Stephens; Goetz M. Bendele; R. M. Ibberson

doi:10.1016/S0009-2614(01)01019-3

Polymeric fullerene chains in RbC₆₀ and KC₆₀

Ashfia Huq, P. W. Stephens, Goetz M. Bendele, R. M. Ibberson

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

24 Scopus citations

Abstract

We present a detailed study of the structure of the polymer phase of AC₆₀ (A=K, Rb) using data obtained from high-resolution neutron powder diffraction. We are able to obtain stable Rietveld refinements of both structures with no constraints on any carbon atom. KC₆₀ has lattice parameters a=9.952 Å, b=9.091 Å, c=14.372 Å in space group Pnmn and RbC₆₀ has a=10.125 Å, b=9.086 Å, c=14.207 Å and β=90.316° in space group I12/m1. We notice significant distortion throughout the ball from its original icosahedral symmetry. Coordinates of the atoms will allow more accurate theoretical calculation of the physical properties of these fullerides and might shed light on the differences among the cations and the dimensionality of their electronic properties.

Original language	English
Pages (from-to)	13-22
Number of pages	10
Journal	Chemical Physics Letters
Volume	347
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(01)01019-3
State	Published - Oct 19 2001
Externally published	Yes

Funding

Research at SUNY was supported by US Department of Energy under the Grant No 6476789. Research carried out in part at SUNY X3 beamline at NSLS which is supported by the Division of Basic Energy Sciences of the US Department of Energy under Grant No DE-FG02-86ER45231. The authors would like to thank Brian Toby for the use of Beamline BT1 at the NIST Center for Neutron Research. Majority of the experiments were carried out at the High Resolution Powder Diffractometer (HRPD) at Beamline S8 at the ISIS spallation neutron source at Rutherford Appleton Laboratory.

Funders	Funder number
Division of Basic Energy Sciences	DE-FG02-86ER45231
US Department of Energy	6476789

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title = "Polymeric fullerene chains in RbC60 and KC60",

abstract = "We present a detailed study of the structure of the polymer phase of AC60 (A=K, Rb) using data obtained from high-resolution neutron powder diffraction. We are able to obtain stable Rietveld refinements of both structures with no constraints on any carbon atom. KC60 has lattice parameters a=9.952 {\AA}, b=9.091 {\AA}, c=14.372 {\AA} in space group Pnmn and RbC60 has a=10.125 {\AA}, b=9.086 {\AA}, c=14.207 {\AA} and β=90.316° in space group I12/m1. We notice significant distortion throughout the ball from its original icosahedral symmetry. Coordinates of the atoms will allow more accurate theoretical calculation of the physical properties of these fullerides and might shed light on the differences among the cations and the dimensionality of their electronic properties.",

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AU - Huq, Ashfia

AU - Stephens, P. W.

AU - Bendele, Goetz M.

AU - Ibberson, R. M.

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N2 - We present a detailed study of the structure of the polymer phase of AC60 (A=K, Rb) using data obtained from high-resolution neutron powder diffraction. We are able to obtain stable Rietveld refinements of both structures with no constraints on any carbon atom. KC60 has lattice parameters a=9.952 Å, b=9.091 Å, c=14.372 Å in space group Pnmn and RbC60 has a=10.125 Å, b=9.086 Å, c=14.207 Å and β=90.316° in space group I12/m1. We notice significant distortion throughout the ball from its original icosahedral symmetry. Coordinates of the atoms will allow more accurate theoretical calculation of the physical properties of these fullerides and might shed light on the differences among the cations and the dimensionality of their electronic properties.

AB - We present a detailed study of the structure of the polymer phase of AC60 (A=K, Rb) using data obtained from high-resolution neutron powder diffraction. We are able to obtain stable Rietveld refinements of both structures with no constraints on any carbon atom. KC60 has lattice parameters a=9.952 Å, b=9.091 Å, c=14.372 Å in space group Pnmn and RbC60 has a=10.125 Å, b=9.086 Å, c=14.207 Å and β=90.316° in space group I12/m1. We notice significant distortion throughout the ball from its original icosahedral symmetry. Coordinates of the atoms will allow more accurate theoretical calculation of the physical properties of these fullerides and might shed light on the differences among the cations and the dimensionality of their electronic properties.

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Polymeric fullerene chains in RbC₆₀ and KC₆₀

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