Li(x)@C(60): Calculations of the Encapsulation Energetics and Thermodynamics

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....

Descripción completa

Detalles Bibliográficos
Autores principales: Slanina, Zdeněk, Uhlík, Filip, Lee, Shyi-Long, Adamowicz, Ludwik, Nagase, Shigeru
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2008
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2635758/
https://www.ncbi.nlm.nih.gov/pubmed/19325833
http://dx.doi.org/10.3390/ijms9091841
Descripción
Sumario: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.

Ejemplares similares