Lowest energy structures of anionic Sin (n = 11–25) clusters

Abstract

AbstractUsing full‐potential linear‐muffin‐tin‐orbital molecular‐dynamics (FP‐LMTO‐MD) method based on single‐parent evolution algorithm, we have studied the geometric and electronic structures of anionic Si11–25 clusters. For the anionic Sin (n = 11–20) clusters (except for n = 15 and n = 19), the ground state structures are in good agreement with the results obtained by using density functional theory with the gradient‐corrected functionals Perdew‐Wang‐Becke 88 (PWB). For n = 15 and 19, our results are in excellent agreement with those optimized using generalized gradient approximation (GGA) functionals based on single‐parent evolution method. In special, we have found the ground state structures for the anionic Si21–25 clusters using FP‐LMTO‐MD based on single‐parent evolution method. It is found that all the lowest energy structures include a sub‐unit of tricapped trigonal prism (TTP). Some lowest‐energy structures for the anions are different from those of neutrals. In addition, some energy orderings are also different by comparison with those of their corresponding neutral clusters. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)