Fullerene model of silicon nanofibers

A computational (quantum-chemical) experiment has been performed on constru cting a silicon nanofiber by gas-phase deposition. A model of two-step poly merization has been proposed in which a fullerene Si-60 molecule serves as the main structural unit. The formation of oligomers of the molecule contai ning from three to eight molecular units explains the discrete values of th e fiber width observed experimentally. The formation of a "rouleau" of olig omers leads to fiber growth in terms of length. It is shown that both steps are favorable in energy with the decisive superiority of a high-spin state , which poses the question of considering silicon nanofibers to be molecula r magnets. (C) 2001 MAIK "Nauka/Interperiodica".