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 Citations (Scopus)

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

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Gibbs free energy
Isomers
isomers
Temperature
evaluation
energy

Keywords

  • Computed stabilities
  • DFT
  • Fullerenes
  • Metallofullerenes
  • Nanoscience

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Computed structures and relative stabilities of Be@C74. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.

In: International Journal of Quantum Chemistry, Vol. 107, No. 13, 05.11.2007, p. 2494-2498.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Nagase, Shigeru. / Computed structures and relative stabilities of Be@C74. In: International Journal of Quantum Chemistry. 2007 ; Vol. 107, No. 13. pp. 2494-2498.
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