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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


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