Unusual spin-polarized electron state in fullerene induced by carbon adatom defect

Xu, Dexuan; Jiang, Wanrun; Wang, Jianpeng

doi:10.1039/c7nr02335a

Cited by 7 publications

(2 citation statements)

References 36 publications

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“…Due to its versatility, C 60 is still a matter of numerous current studies, including diffuse intrastellar bands as well. One of its versatility is inferred from the propensity to confine a “guest” atom or molecule within its hollow cage, or void, that has been confirmed within a week after the discovery of C 60 by synthesizing the so called lanthanium endofullerene, La@C 60 , where “at,” @, means that the La atom is trapped inside C 60 .…”

Section: Introductionmentioning

confidence: 99%

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

2017

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Twenty years have already been passed since the endohedral fullerene's void ceaselessly attracts attention of both, experimentalists and theoreticians, computational chemists and physicists in particular, who direct their efforts on computer simulations of encapsulating atoms and molecules into fullerene void and on unraveling the arising bonding patterns. We review recent developments on the endohedral He @C fullerene, on its experimental observation and on related computational works. The two latter are the main concerns in the present work: on the one hand, there experimentally exists the He dimer embedded into C void. On the other, computational side, each He atom exhibits a negligible charge transfer to C resulting in that altogether, the He dimer exists as a fractionally charged (He ) . Whether there exists a bond between these two helium atoms is the key question of the present work. Since a bond is a two-body creature, we assert that it suffices to define the bond on the basis of Löwdin's postulate of a molecule which we invoke to investigate such formation of the He dimer in a given C void in terms of the HeHe potential energy well. It is analytically demonstrated that this well enables to maintain at least one bound (ground) state, and therefore, according to Löwdin's postulate which is naturally anticipated within quantum theory, we infer that (He ) is a molecule, a diatomic, where two heliums are bonded to each other. Using these arguments, we also propose to extend the concept of stability of endohedral fullerenes. © 2017 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%

On the Existence of HeHe Bond in the Endohedral Fullerene Hе₂@C₆₀

2017

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“…Owing to its properties, C 60 still remains the subject of numerous studies [46][47][48][49][50][51], including the study of diffuse interstellar bands [52]. One of its properties Res.…”

Section: Aristotlementioning

confidence: 99%

On the Problem of He–He Bond in the Endohedral Fullerene He2@C60

2018

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For more than twenty years, the endohedral fullerene cavity is attracting a permanent attention of experimenters and theorists, computational chemists and physicists, who apply their efforts to simulate encapsulated atoms and molecules in the fullerene cavity on computers and analyze the arising phenomena of atomic bonding. In this work, recent developments concerning the endohedral fullerene He2@C60, in particular, its experimental observation and relevant computational works, are reviewed. On the one hand, the dihelium He2 embedded into the C60 cavity is observed experimentally. On the other hand, the computer simulation shows that each of the He atoms is characterized by an insignificant charge transfer to C60, so that the He dimer exists as a partially charged (He + )2 entity. The key issue of the work concerns the existence of a bond between those two helium atoms. Since the bond is created between two particles, we assert that it suffices to define the bond on the basis of the molecular Löwdin's postulate and use it to study the He dimer in the C60 cavity in terms of the He-He potential energy well. It was analytically demonstrated that this well can contain at least one bound (ground) state. Therefore, according to Löwdin's postulate, which is naturally anticipated in quantum theory, the conclusion is drawn that the (He + )2 entity is a diatomic molecule, in which two heliums are bound with each other. On the basis of those arguments, the concept of endohedral fullerene stability is proposed to be extended. K e y w o r d s: fullerene, endohedral fullerene, He@C60, He2@C60, bond, molecule, Löwdin's postulate.

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