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

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URI: http://hdl.handle.net/2042/6789
Title: Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes
Author: Slanina, Z.; Uhlik, F.; Lee, Shyi-Long; Adamowicz, Ludwik; Nagasea, Shigeru
Abstract: Molecular memories ; metallofullerenes ; quantum computing ; molecular electronics ; computational nanotechnology ; fullerene scienceThe 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.
Subject: Molecular memories ; metallofullerenes ; quantum computing ; molecular electronics ; computational nanotechnology ; fullerene science
Publisher: TIMA Editions , Grenoble, France
Date: 2006

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