We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Computed structures and relative stabilities of Be@C<sub>74</sub>.
- Authors
Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi‐Long; Adamowicz, Ludwik; Nagase, Shigeru
- Abstract
The paper presents computations for a C74-based endohedral – Be@C74. A set of four C74 cages is considered, namely one cage with isolated pentagons and three isomers with a pentagon–pentagon junction. The computations are carried out with a newly suggested functional, viz. MPWB1K, which has never been applied to metallofullerenes. Special interest is paid to the Gibbs-energy supported relative-stability evaluations. Although the endohedral based on the cage with isolated pentagons is the most important species at lower temperatures, at higher temperatures a cage with pentagon–pentagon junction prevails. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
- Subjects
MOLECULAR structure; FULLERENES; NUCLEAR isomers; NANOSCIENCE; QUANTUM chemistry
- Publication
International Journal of Quantum Chemistry, 2007, Vol 107, Issue 13, p2494
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21344