Li x@C 60: Calculations of the encapsulation energetics and thermodynamics

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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Li@C 60 and Li@C 70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C 60, Li 2 @C 60 and Li 3@C 60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li x@C 60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.

Original languageEnglish (US)
Pages (from-to)1841-1850
Number of pages10
JournalInternational Journal of Molecular Sciences
Volume9
Issue number9
DOIs
StatePublished - Sep 2008

Fingerprint

Thermodynamics
Encapsulation
Pressure
thermodynamics
Density functional theory
suggestion
density functional theory
evaluation

Keywords

  • Calculated energetics and thermodynamics
  • Computational optimization of syntheses
  • Endohedral fullerenes
  • Metallofullerene stabilities
  • Structure and bonding

ASJC Scopus subject areas

  • Computer Science Applications
  • Molecular Biology
  • Catalysis
  • Inorganic Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Li x@C 60 : Calculations of the encapsulation energetics and thermodynamics. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.

In: International Journal of Molecular Sciences, Vol. 9, No. 9, 09.2008, p. 1841-1850.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Nagase, Shigeru. / Li x@C 60 : Calculations of the encapsulation energetics and thermodynamics. In: International Journal of Molecular Sciences. 2008 ; Vol. 9, No. 9. pp. 1841-1850.
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