Geometric, electronic, and vibrational structures of C50, C60, C70, and C80

Abstract
We have performed a molecular-dynamics simulation combined with the empirical tight-binding total-energy calculation method to study the carbon clusters C50, C60, C70, and C80. The optimized structure of C60, obtained by slow quenching from finite-temperature molecular dynamics, gives excellent agreement with results reported previously. The corresponding cluster structures are also determined through this calculational scheme. A systematic study of the geometric, electronic, and vibrational properties of these clusters is carried out and compared with other results.