Possible lowest-energy geometry of silicon clusters Si21 and Si25.
Possible lowest-energy structures of Si21 and Si25 are found on the basis of the starting structures obtained via the global search for nearly identical low-energy Stillinger-Weber (SW) and modified-SW structures. The fact that the lowest-energy structures are spherical-like may suggest that the prolate-to-spherical-like structural transition for the silicon cluster Sin is likely to occur in the range of 21 < n < 25.
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Soohaeng
S
Yoo
Xiao Cheng
XC
Zeng
Xiaolei
X
Zhu
Jaeil
J
Bai