Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

Li@C60 and Li@C70 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@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed...

Full description

Bibliographic Details
Main Authors: Shigeru Nagase, Ludwik Adamowicz, Shyi-Long Lee, Filip Uhlík, Zdeněk Slanina
Format: Article
Language:English
Published: MDPI AG 2008-09-01
Series:International Journal of Molecular Sciences
Subjects:
endohedral fullerenes
calculated energetics and thermodynamics
structure and bonding
metallofullerene stabilities
computational optimization of syntheses
Online Access:http://www.mdpi.com/1422-0067/9/9/1841/
Description
Summary:Li@C60 and Li@C70 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@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 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.
ISSN:1422-0067

Similar Items