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Lowest energy structures of anionic Si n ( n = 11–25) clusters
Author(s) -
Li Baoxing,
Xu Qing
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301972
Subject(s) - ground state , chemistry , tin , trigonal crystal system , density functional theory , energy (signal processing) , crystallography , prism , atomic physics , molecular physics , physics , computational chemistry , crystal structure , quantum mechanics , organic chemistry , optics
Abstract Using 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 Si 11–25 clusters. For the anionic Si n ( 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 Si 21–25 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)