Global geometry optimization of silicon clusters described by three empirical potentials

Authors

S. Yoo, University of Nebraska-Lincoln
Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Date of this Version

7-15-2003

Comments

Published by American Institute of Physics. J. Chem. Physics VOLUME 119, NUMBER 3, 15 JULY 2003. ©2003 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

The “basic-hopping” global optimization technique developed by Wales and Doye is employed to study the global minima of silicon clusters Si_n (3<nnnn=17, as opposed to n=19. For larger SW clusters (20<n n =20. In particular, the overall structural features of SW Si₂₁, Si₂₃, Si₂₅, and Si₂₈ are nearly identical to the MSW counterparts. With the SW Si₂₁ as the starting structure, a geometric optimization at the B3LYP/6-31G(d) level of density-functional theory yields an isomer similar to the ground-stateisomer of Si₂₁ reported by Pederson et al. [Phys. Rev. B 54, 2863 (1996)].