Small endohedral metallofullerenes: exploration of the structure and growth mechanism in the Ti@C_2n (2n = 26-50) family.

ABSTRACT: The formation of the smallest fullerene, C₂₈, was recently reported using gas phase experiments combined with high-resolution FT-ICR mass spectrometry. An internally located group IV metal stabilizes the highly strained non-IPR C₂₈ cage by charge transfer (IPR = isolated pentagon rule). Ti@C₄₄ also appeared as a prominent peak in the mass spectra, and U@C₂₈ was demonstrated to form by a bottom-up growth mechanism. We report here a computational analysis using standard DFT calculations and Car-Parrinello MD simulations for the family of the titled compounds, aiming to identify the optimal cage for each endohedral fullerene and to unravel key aspects of the intriguing growth mechanisms of fullerenes. We show that all the optimal isomers from C

SUBMITTER: Mulet-Gas M 

PROVIDER: S-EPMC5590485 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature