Jahn-Teller distortion of C-60(-) in (Ph4As)(2)ClC60: C-2h versus C-i symmetry

Long  VC; Schundler  EC; Adams  GBPage  JBBietsch  WBauer  I

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Jahn-Teller distortion of C-60(-) in (Ph4As)(2)ClC60: C-2h versus C-i symmetry

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We report a combined experimental and theoretical study of the on-ball vibrations of the singly charged C-60 anion. The experimental material is (Ph4As)(2)ClC60, a prototypical system for studying isolated C-60(-), which we have investigated by high-resolution infrared spectroscopy in the range 50-1500 cm(-1) between 6 and 300 K. Our first-principles quantum molecular dynamics calculations provide complementary information on the vibrational spectra as well as simulated structural information about the reduced-symmetry cage. Our combined results indicate either C-2h or C-i symmetry for the Jahn-Teller distorted cage. In both cases, the cage is prolate and elongated along an axis that penetrates opposing five-membered rings. Bond-length changes are less than 0.013 A. Observed temperature-dependent frequency shifts of the C-60(-) vibrations are insufficient to identify any ordering transition, although low-temperature softening of a T-1u(4)-derived mode is substantial.

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《Physical review, B. Condensed matter and materials physics》 |2007年第12期|5402-1-5402-13-0|共13页
作者
Long VC; Schundler EC; Adams GBPage JBBietsch WBauer I;
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作者单位

Colby Coll, Dept Phys & Astron, Waterville, ME 04901 USA;

Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA;

Univ Bayreuth, Lab Expt Phys 2, D-95440 Bayreuth, GermanyUniv Bayreuth, BIMF, D-95440 Bayreuth, Germany;

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正文语种英语
中图分类固体物理学;
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INFRARED VIBRATIONAL PROPERTIES; QUANTUM-MOLECULAR-DYNAMICS; RADICAL-ANION SALTS; CRYSTAL-STRUCTURE; SINGLE-CRYSTALS; FULLERIDES; FULLERENES; SPECTRA; MODEL; SUPERCONDUCTIVITY;

Jahn-Teller distortion of C-60(-) in (Ph4As)(2)ClC60: C-2h versus C-i symmetry

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