Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes
Overview & Synopsis
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.
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hal.science)
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Document Information
| Document Title | Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes |
|---|---|
| Author / Organization | Z. Slanina, F. Uhlik, S.-L. Lee, L. Adamowicz, S. Nagase |
| Subject & Discipline | Multidisciplinary Academic Open Research |
| Categories | Science & Mathematics |
| Publication Year | 2006 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
HAL Open Science
(hal.science)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-224029 |
| Original Source Link | Visit Source Page on hal.science » |