Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable uri icon

abstract

  • A theoretical study has been undertaken to determine the energetics of a variety of neutral and cationic isomeric forms of metal clusters MCx, 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. 1996 American Chemical Society.

published proceedings

  • JOURNAL OF PHYSICAL CHEMISTRY

author list (cited authors)

  • Strout, D. L., & Hall, M. B.

citation count

  • 37

complete list of authors

  • Strout, DL||Hall, MB

publication date

  • January 1996