Computational screening of metallofullerenes for nanoscience: Sr@C74

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.

Original languageEnglish (US)
Pages (from-to)17-21
Number of pages5
JournalMolecular Simulation
Volume34
Issue number1
DOIs
StatePublished - Jan 2008

Fingerprint

Nanoscience
Pentagon
Screening
screening
Cage
Gibbs free energy
Encapsulation
Density functional theory
Metals
Thermodynamics
density functional theory
thermodynamics
evaluation
Term
Density Functional
metals
Temperature
temperature
Series
energy

Keywords

  • Carbon-based nanotechnology
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Optimized syntheses
  • Saturated metal vapors
  • Stability islands

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computational screening of metallofullerenes for nanoscience : Sr@C74. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.

In: Molecular Simulation, Vol. 34, No. 1, 01.2008, p. 17-21.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Nagase, Shigeru. / Computational screening of metallofullerenes for nanoscience : Sr@C74. In: Molecular Simulation. 2008 ; Vol. 34, No. 1. pp. 17-21.
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