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Electronic and geometric structures of Si n – and Si n + ( n = 2–10) clusters and in comparison with Si n
Author(s) -
Li Baoxing,
Cao Peilin,
Zhou Xuyan
Publication year - 2003
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.200301624
Subject(s) - cluster (spacecraft) , ionic bonding , pentagonal bipyramidal molecular geometry , electronic structure , silicon , ion , atomic physics , ground state , crystallography , tin , chemistry , molecular physics , materials science , crystal structure , physics , computational chemistry , organic chemistry , computer science , programming language
Abstract Using full‐potential linear‐muffin‐tin‐orbital molecular‐dynamics (FP‐LMTO‐MD) method, we have studied the geometric and electronic structures of ionic Si 2–10 clusters. The structures we obtained include not only all the most stable structures reported previously, but also some new structures. Our calculations show that the ground state structure of negative Si 8 – cluster ion is a new structure with C 2 v , which is different from that reported before. In addition, we have also found that the ground state structure of positive Si + 10 cluster ion is a tricapped pentagonal bipyramid with C s symmetry, which has been not reported previously. As for their electronic structures, these charged silicon clusters show 0.5–2.5 eV of energy gaps between the lowest unoccupied energy level and the highest occupied energy level. The gaps for cationic silicon clusters are closer to those of their corresponding neutral clusters, but many of the gaps for the anionic clusters are not.