Abstract
The vibrational and electronic properties of a class of novel carbon molecules constructed from stacked layers based on cyclic C6 components have been studied using first principles density functional techniques. Data are presented for tubular stacked cyclic C6 molecules (C6)n with 2 ≤ n ≤ 16. Infrared and Raman spectra have been calculated for all molecules. We find that a number of low energy infrared and Raman modes have energies that are strongly correlated with the overall length of the (C6)n structure, but the energy of the radial breathing mode is identical to that predicted for a single-walled carbon nanotube with a diameter of 0.295 nm. The HOMO-LUMO energy gap and the ionization energy approach 2.28 ± 0.02 eV and 6.8 ± 0.3 eV, respectively, in longer molecules. (C6)n molecules are found to have high stability and may be promising candidates for nanoelectronic applications.
Acknowledgments
This work was supported by a grant from the NSERC and was made possible by the facilities of the Shared Hierarchical Academic Research Computing Network (SHARCNET: www.sharcnet.ca).