✦ LIBER ✦

Theoretical Studies of Raman Spectra for Planar Polymerized C60

✍ Scribed by G.B. Adams; J.B. Page

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 206 KB
Volume: 226
Category: Article
ISSN: 0370-1972
DOI: 10.1002/1521-3951(200107)226:1<95::aid-pssb95>3.0.co;2-p

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✦ Synopsis

We have used an approximate first-principles method together with a bond-polarizability model to calculate theoretical Raman spectra for the orthorhombic (O), tetragonal (T), and rhombohedral (R) phases of pressure-polymerized C 60 solid. We have also calculated Raman spectra for a sequence of C 60 polymer structures which include all possible two-connected C 60 balls, to help elucidate the yet unknown structure of the room-temperature C 60 photopolymer. To quantitatively determine the contribution of the I h C 60 vibrational modes to each polymer mode, we have expanded the polymer eigenvectors in the eigenvectors of I h C 60 . Our calculated O-polymer Raman spectrum is compared with the available experimental spectrum measured under off-resonance conditions. For the sequence of two-connected-ball polymers, we present our calculated spectra in the frequency region of the I h C 60 A g (2) vibrational mode, and relate these spectra to measured spectra for the room-temperature photopolymer. We find the simplest agreement with experiment for the triangular C 60 trimer.

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