Fullerene quantum gyroscope

• Published in: Physical review letters Vol. 93; no. 13; pp. 137403.1 - 137403.4
• Main Authors: KRAUSE, M, HULMAN, M, KUZMANY, H, DUBAY, O, KRESSE, G, VIETZE, K, SEIFERT, G, WANG, C, SHINOHARA, H
• Format: Journal Article
• Language: English
• Published: Ridge, NY American Physical Society 24-09-2004
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Exact sciences and technology; Fullerenes and related materials; Infrared and raman spectra and scattering; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Physics; Raman spectra; Potential barrier; Vienna ab initio simulation package; Tight binding approximation; Fullerenes; Density functional method; Equation resolution; Schroedinger equation; Rotational states; Ab initio calculations; Matrix elements
• ISSN: 0031-9007; 1079-7114
• DOI: 10.1103/PhysRevLett.93.137403

We report the observation of quantized rotational states of a diatomic C2 unit in solid endohedral fullerene C(2)Sc(2)@C(84). The rotational transitions induce a periodic line pattern in the low energy Raman spectrum. The rotational constant B and the C-C distance were found to be 1.73 cm(-1) and 0.127 nm, respectively. Density functional calculations revealed an intrinsic rotational barrier of the order of only a few meV for the C2 unit. The Schrödinger equation involving the potential barrier was solved and the Raman tensor matrix elements were calculated, yielding good quantitative agreement with the experiment. To our best knowledge this is the first intrinsic rotational spectrum of a diatomic plane molecular rotor.