TY - JOUR
T1 - First-principles studies of the geometry and energetics of the [Formula Presented] cluster
AU - Sun, Q.
AU - Wang, Q.
AU - Jena, P.
AU - Waterman, S.
AU - Kawazoe, Y.
PY - 2003/1/1
Y1 - 2003/1/1
N2 - First-principles studies of the geometry and energetics of the [Formula Presented] 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 [Formula Presented] 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 spherical one for the medium sized silicon cluster [Hudgins et al., J. Chem. Phys. 111, 7865 (1999); Bergeron et al., J. Chem. Phys. 117, 3219 (2002)].
AB - First-principles studies of the geometry and energetics of the [Formula Presented] 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 [Formula Presented] 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 spherical one for the medium sized silicon cluster [Hudgins et al., J. Chem. Phys. 111, 7865 (1999); Bergeron et al., J. Chem. Phys. 117, 3219 (2002)].
UR - http://www.scopus.com/inward/record.url?scp=85037252864&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85037252864&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.67.063201
DO - 10.1103/PhysRevA.67.063201
M3 - Article
AN - SCOPUS:85037252864
VL - 67
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
SN - 1050-2947
IS - 6
ER -