Competitive Diamond-Like and Endohedral Fullerene Structures of Si-70

TitleCompetitive Diamond-Like and Endohedral Fullerene Structures of Si-70
Publication TypeJournal Article
Year of Publication2011
AuthorsZhao LZ, Su WS, Lu WC, Wang CZ, Ho KM
Journal TitleJournal of Computational Chemistry
Date Published05
ISBN Number0192-8651
Accession NumberISI:000288871100007
Keywordsc-70, cage, diamond-like, endohedral fullerene, ion mobility measurements, mobility, POLYATOMIC-MOLECULES, relaxation, si-60, si-70, si-n, sized silicon clusters, stability, tight-binding

We performed first-principles calculations to study the structure and stability of Si-70 cluster. The results from the density functional theory calculation with the Becke-Lee-Yang-Parr and B3LYP exchange-correlation functionals suggest that a diamond-like Si-70 isomer is the most stable structure, in contrast to endohedral fullerenes of Si-70. On the other hand, an endohedral fullerene of Si-16@Si-54 was found to be slightly lower in energy than the diamond-like Si-70 if the Predew-Burke-Ernzerhof functional is used. Our calculation results suggest that around n = 70, the endohedral fullerene and diamond-like isomer are expected to be competitive. The calculated IR vibration spectra, ionization potential, and inverse mobilities were also calculated and discussed. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 1271-1278, 2011

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Alternate JournalJ Comput ChemJ Comput Chem