Alkali-metal clusters encapsulated into fullerenes: Computations on Li@C{60}

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

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Li@C60 and Li@C70 can be now produced by the low-energy bombardment method in bulk amounts and thus, their computations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional treatment in the standard 3-21G and 6-31G∗ basis sets. In all three species Li atoms exhibit non-central locations relatively close to the cage. The computed energetics suggests that Lix@C60 species could be produced for several small x values if the Li pressure is enhanced sufficiently. This type of metallofullerenes also belongs among potential candidate agents for nanoscience applications including molecular electronics.

Original languageEnglish (US)
Pages (from-to)541-547
Number of pages7
JournalJournal of Computational Methods in Sciences and Engineering
Issue number5-6
StatePublished - 2007

ASJC Scopus subject areas

  • General Engineering
  • Computer Science Applications
  • Computational Mathematics


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