Ab initio Calculations of Some Electronic and Vibrational Properties of Molecules Based on Multi-Layered Stacks of Cyclic C-6

作者：Kuzmin S^*; Duley W W

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2012, 20(8): 730-736.

DOI：10.1080/1536383X.2011.572314

• Carbon nanotubes
• ab initio calculations
• Raman spectrum
• IR spectrum

The vibrational and electronic properties of a class of novel carbon molecules constructed from stacked layers based on cyclic C-6 components have been studied using first principles density functional techniques. Data are presented for tubular stacked cyclic C-6 molecules (C-6)(n) with 2 %26lt;= n %26lt;= 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 (C-6)(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. (C-6)(n) molecules are found to have high stability and may be promising candidates for nanoelectronic applications.

• 出版日期2012