Li x@C 60: Calculations of the encapsulation energetics and thermodynamics

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

doi:10.3390/ijms9091841

Li _x@C ₆₀: Calculations of the encapsulation energetics and thermodynamics

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

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

13 Scopus citations

Abstract

Li@C ₆₀ and Li@C ₇₀ can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C ₆₀, Li ₂ @C ₆₀ and Li ₃@C ₆₀ with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li _x@C ₆₀ species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.

Original language	English (US)
Pages (from-to)	1841-1850
Number of pages	10
Journal	International journal of molecular sciences
Volume	9
Issue number	9
DOIs	https://doi.org/10.3390/ijms9091841
State	Published - Sep 2008

Keywords

Calculated energetics and thermodynamics
Computational optimization of syntheses
Endohedral fullerenes
Metallofullerene stabilities
Structure and bonding

ASJC Scopus subject areas

Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

Access to Document

10.3390/ijms9091841

Cite this

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title = "Li x@C 60: Calculations of the encapsulation energetics and thermodynamics",

abstract = "Li@C 60 and Li@C 70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C 60, Li 2 @C 60 and Li 3@C 60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li x@C 60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.",

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AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Nagase, Shigeru

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AB - Li@C 60 and Li@C 70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C 60, Li 2 @C 60 and Li 3@C 60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li x@C 60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.

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