Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable
Journal Article
·
· Journal of Physical Chemistry
- Texas A&M Univ., College Station, TX (United States)
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.
- OSTI ID:
- 420685
- Journal Information:
- Journal of Physical Chemistry, Vol. 100, Issue 46; Other Information: PBD: 14 Nov 1996
- Country of Publication:
- United States
- Language:
- English
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