First-principles studies of the geometry and energetics of theSi36cluster

Q. Sun, Q. Wang, P. Jena, S. Waterman, Y. Kawazoe
2003 Physical Review A. Atomic, Molecular, and Optical Physics  
First-principles studies of the geometry and energetics of the Si 36 cluster are performed by searching 17 structural isomers including cage, wire, and stuffed fullerene. It is found that the tricapped-trigonal-prism unit is not the structural unit for Si 36 , and the stable structure is identified to have a more spherical geometry derived from the stuffed fullerene configurations. This is in agreement with the experiment which suggested a structural transition from the elongated geometry to a
more » ... ated geometry to a more spherical one for the medium sized silicon cluster ͓Hudgins et al.,
doi:10.1103/physreva.67.063201 fatcat:ynmpwuyydbcgnerbbfbycd2cmy