The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4isomers

Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4]+ isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron...

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Published inPhilosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences Vol. 374; no. 2076; pp. 1 - 12
Main Authors Raggi, G., Besley, E., Stace, A. J.
Format Journal Article
LanguageEnglish
Published THE ROYAL SOCIETY 13.09.2016
Subjects
Atoms
Calcium
Carbon
Electron density
Fullerenes
Geometric centers
Hemispheres
Hydrogen
Isomers
Mathematical minima
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Summary:Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4]+ isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron density on the carbon cage. Based on this observation, it has been proposed that a tethered endohedral fullerene might form the bases of a nanoswitch. Through the addition of hydrogen atoms to one hemisphere of the cage it is shown that, when compared with Ca@C60, asymmetric and significantly reduced energy barriers can be generated with respect to motion of the calcium atom. It is proposed that hydrogen atom addition to a fullerene might offer a route for creating a bi-stable nanoswitch that can be fine-tuned through the selection of an appropriate isomer and number of atoms attached to the cage of an endohedral fullerene. This article is part of the themed issue 'Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene'.
ISSN:1364-503X
1471-2962