First-principles studies of the geometry and energetics of theSi36cluster

摘要: First-principles studies of the geometry and energetics ${\mathrm{Si}}_{36}$ cluster are performed by searching 17 structural isomers including cage, wire, stuffed fullerene. It is found that tricapped-trigonal-prism unit not for ${\mathrm{Si}}_{36},$ stable structure identified to have a more spherical derived from fullerene configurations. This in agreement with experiment which suggested transition elongated one medium sized silicon [Hudgins et al., J. Chem. Phys. 111, 7865 (1999); Bergeron 117, 3219 (2002)].