MPWB1K calculations of stepwise encapsulations: Lix@C60

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

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

Computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the newly introduced MPWB1K density functional. The computed equilibrium thermodynamics shows that Li2@C60 is at least by two orders of magnitude less populated than Li@C60 when the saturated Li vapor is considered while for Li3@C60 it is at least four orders of magnitude compared to Li@C60. The evaluations correspond to the available experimental findings.

Original languageEnglish (US)
Pages (from-to)121-123
Number of pages3
JournalChemical Physics Letters
Volume463
Issue number1-3
DOIs
StatePublished - Sep 22 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'MPWB1K calculations of stepwise encapsulations: Li<sub>x</sub>@C<sub>60</sub>'. Together they form a unique fingerprint.

  • Cite this