Computed structures and relative stabilities of Be@C74

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Shigeru Nagase

Research output: Contribution to journalArticle

18 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2494-2498
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number13
DOIs
StatePublished - Nov 5 2007

Keywords

  • Computed stabilities
  • DFT
  • Fullerenes
  • Metallofullerenes
  • Nanoscience

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Computed structures and relative stabilities of Be@C<sub>74</sub>'. Together they form a unique fingerprint.

  • Cite this