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 | |
| State | Published - Sep 22 2008 |
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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 journal › Article
}
TY - JOUR
T1 - MPWB1K calculations of stepwise encapsulations
T2 - Lix@C60
AU - Slanina, Zdeněk
AU - Uhlík, Filip
AU - Lee, Shyi Long
AU - Adamowicz, Ludwik
AU - Nagase, Shigeru
PY - 2008/9/22
Y1 - 2008/9/22
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=51349162915&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=51349162915&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2008.07.105
DO - 10.1016/j.cplett.2008.07.105
M3 - Article
AN - SCOPUS:51349162915
VL - 463
SP - 121
EP - 123
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -