1994/03/16 by Jun Pan, Pan, Jun, Mushti V. Ramakrishna +1
Chemistry · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Condensed Matter (cond-mat) #FOS: Physical sciences #Fullerene Chemistry and Applications #Graphene research and applications #cond-mat
paper · pdf · doi:10.48550/arxiv.cond-mat/9403058
7 pages + 3 figures (submitted to PRL)
arxiv created 1994/03/16 · openalex publication_date 1994/03/16 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like surface. Reconstruction of the ideal fullerene geometry results in the formation of crown atoms surrounded by π-bonded dimer pairs. This model yields unique structures for \Si33, \Si39, and \Si45 clusters without any dangling bonds and hence explains why these clusters are least reactive towards chemisorption of ammonia, methanol, ethylene, and water. This model is also consistent with the experimental finding that silicon clusters undergo a transition from prolate to spherical shapes at \Si27. Finally, reagent specific chemisorption reactivities observed experimentally is explained based on the electronic structures of the reagents.