### Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stableSmall yttrium-carbon and lanthanum-carbon clusters: Rings are most stable

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 Author Strout, D. L. ♦ Hall, M. B. Source United States Department of Energy Office of Scientific and Technical Information Content type Text Language English
 Subject Keyword MATERIALS SCIENCE ♦ PHYSICS ♦ FULLERENES ♦ STABILITY ♦ PHYSICAL CHEMISTRY ♦ YTTRIUM COMPOUNDS ♦ LANTHANUM COMPOUNDS ♦ SOLID CLUSTERS ♦ ORGANOMETALLIC COMPOUNDS ♦ MOLECULAR STRUCTURE ♦ MOLECULAR MODELS ♦ MOLECULES ♦ CATIONS ♦ GROUND STATES Abstract A theoretical study has been undertaken to determine the energetics of a variety of neutral and cationic isomeric forms of metal clusters MC{sub x}, where M = Y or La and x = 3-6. Included in this study are cyclic molecules and linear molecules, as well as recently-proposed kite structures. Geometries are optimized by the B3LYP density functional method, and energies are computed with the coupled-cluster method. The major conclusion of this work is that cyclic structures are the most stable, a result which holds for both yttrium and lanthanum and for both cations and neutral molecules. 19 refs., 1 fig., 2 tabs. ISSN 00223654 Educational Use Research Learning Resource Type Article Publisher Date 1996-11-14 Publisher Place United States Journal Journal of Physical Chemistry Volume Number 100 Issue Number 46