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- Title
Calculated relative yields for ScS@C and YS@C.
- Authors
Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi-Long; Mizorogi, Naomi; Akasaka, Takeshi; Adamowicz, Ludwik
- Abstract
The paper reports computations for a newly observed class of the mixed, sulfur-containing XS@C metallofullerenes, namely for X = Sc and Y, based on encapsulation into the C and C C isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields. The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence. The computations predict that ScS@C should be produced in considerably larger amounts than YS@C which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y.
- Subjects
FULLERENES; MICROENCAPSULATION; MOLECULAR structure; GIBBS' free energy; MIXTURES; METALS; DENSITY functionals; PREDICTION models
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, Vol 130, Issue 2/3, p549
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-011-1051-4