MPWB1K calculations of stepwise encapsulations: Lix@C60

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

doi:10.1016/j.cplett.2008.07.105

MPWB1K calculations of stepwise encapsulations: Li_x@C₆₀

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article

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 language	English (US)
Pages (from-to)	121-123
Number of pages	3
Journal	Chemical Physics Letters
Volume	463
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.07.105
State	Published - Sep 22 2008

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Slanina, Z., Uhlík, F., Lee, S. L., Adamowicz, L., & Nagase, S. (2008). MPWB1K calculations of stepwise encapsulations: Li_x@C₆₀. Chemical Physics Letters, 463(1-3), 121-123. https://doi.org/10.1016/j.cplett.2008.07.105

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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.",

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