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

Research output: Contribution to journal › Article › peer-review

36 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

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2008.07.105

Cite this

@article{9fd6230b553e4d5a8233682821ee322c,

title = "MPWB1K calculations of stepwise encapsulations: Lix@C60",

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.",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lee, \{Shyi Long\} and Ludwik Adamowicz and Shigeru Nagase",

note = "Funding Information: The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, for Scientific Research on Priority Area (A), and for the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan, by the National Science Council, Taiwan-ROC, and by the Czech National Research Program {\textquoteright}Information Society{\textquoteright} (Czech Acad. Sci. 1ET401110505). Last but not least, the constructive suggestions from the referees are highly appreciated, too.",

year = "2008",

month = sep,

day = "22",

doi = "10.1016/j.cplett.2008.07.105",

language = "English (US)",

volume = "463",

pages = "121--123",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

}

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

N1 - Funding Information: The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, for Scientific Research on Priority Area (A), and for the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan, by the National Science Council, Taiwan-ROC, and by the Czech National Research Program ’Information Society’ (Czech Acad. Sci. 1ET401110505). Last but not least, the constructive suggestions from the referees are highly appreciated, too.

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 - https://www.scopus.com/pages/publications/51349162915

UR - https://www.scopus.com/pages/publications/51349162915#tab=citedBy

U2 - 10.1016/j.cplett.2008.07.105

DO - 10.1016/j.cplett.2008.07.105

M3 - Article

AN - SCOPUS:51349162915

SN - 0009-2614

VL - 463

SP - 121

EP - 123

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

MPWB1K calculations of stepwise encapsulations: Li_x@C₆₀

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this