Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes

Z. Slanina (1) , F. Uhlik (2) , S.-L. Lee (3) , L. Adamowicz (4) , S. Nagase (1)

1 Department of Theoretical Molecular Science
2 School of Science
3 Dep. of Chemistry
4 Dep. of Chemistry

The objects of fullerene science - fullerenes, metallofullerenes & other fullerene endohedrals, and nanotubes - are discussed in a wider context of nanoscience and nanotechnology applications for molecular memories and quantum computing. The emerging concepts are illustrated on C74-based endohedrals, especially Ca@C74, Ba@C74, and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. Special interest is paid to the enthalpy-entropy evaluations for estimations of the relative as well as absolute populations.

Mots clés: Molecular memories; metallofullerenes; quantum computing; molecular electronics; computational nanotechnology; fullerene science

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Z. Slanina, F. Uhlik, S.-L. Lee, L. Adamowicz, S. Nagase. Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes. ENS 2006, Dec 2006, Paris, France. pp.50-55. ⟨hal-00166764⟩