Fullerene Stability by Geometrical Thermodynamics

Michael C. Parker; Chris Jeynes

doi:10.1002/slct.201903633

Carbon clusters near the crossover to fullerene stability

Physical Review B ◽

10.1103/physrevb.62.15394 ◽

2000 ◽

Vol 62 (23) ◽

pp. 15394-15397 ◽

Cited By ~ 65

Author(s):

P. R. C. Kent ◽

M. D. Towler ◽

R. J. Needs ◽

G. Rajagopal

Keyword(s):

Carbon Clusters ◽

Fullerene Stability

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Competing Factors in Fullerene Stability

Physics and Chemistry of the Fullerenes ◽

10.1007/978-94-011-0984-0_4 ◽

1994 ◽

pp. 41-62 ◽

Cited By ~ 4

Author(s):

P. W. Fowler ◽

S. J. Austin ◽

D. E. Manolopoulos

Keyword(s):

Fullerene Stability

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Bipartivity of fullerene graphs and fullerene stability

Chemical Physics Letters ◽

10.1016/j.cplett.2005.07.013 ◽

2005 ◽

Vol 412 (4-6) ◽

pp. 336-340 ◽

Cited By ~ 22

Author(s):

Tomislav Došlić

Keyword(s):

Fullerene Graphs ◽

Fullerene Stability

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Pentagon adjacency as a determinant of fullerene stability

Physical Chemistry Chemical Physics ◽

10.1039/a901600g ◽

1999 ◽

Vol 1 (12) ◽

pp. 2913-2918 ◽

Cited By ~ 141

Author(s):

E Albertazzi ◽

C Domene ◽

P W. Fowler ◽

T Heine ◽

G Seifert ◽

...

Keyword(s):

Fullerene Stability

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

Ukrainian Journal of Physics ◽

10.15407/ujpe63.4.288 ◽

2018 ◽

Vol 63 (4) ◽

pp. 288 ◽

Cited By ~ 1

Author(s):

G. A. Dolgonos ◽

E. S. Kryachko ◽

T. Yu. Nikolaienko

Keyword(s):

Computer Simulation ◽

Quantum Theory ◽

Charge Transfer ◽

Ground State ◽

The Other ◽

Endohedral Fullerene ◽

Helium Atoms ◽

Recent Developments ◽

The One ◽

Fullerene Stability

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+b)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 L¨owdin’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 L¨owdin’s postulate, which is naturally anticipated in quantum theory, the conclusion is drawn that the (He+b)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.

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