MPWB1K calculations of stepwise encapsulations: Lix@C60

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

Research output: Contribution to journalArticle

34 Citations (Scopus)

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

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Encapsulation
Vapors
Thermodynamics
thermodynamic equilibrium
vapors
evaluation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

MPWB1K calculations of stepwise encapsulations : Lix@C60. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.

In: Chemical Physics Letters, Vol. 463, No. 1-3, 22.09.2008, p. 121-123.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Nagase, Shigeru. / MPWB1K calculations of stepwise encapsulations : Lix@C60. In: Chemical Physics Letters. 2008 ; Vol. 463, No. 1-3. pp. 121-123.
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