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 Scopus citations

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 1 2008

Keywords

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

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Li <sub>x</sub>@C <sub>60</sub>: Calculations of the encapsulation energetics and thermodynamics'. Together they form a unique fingerprint.

  • Cite this