Stability of fullerenes

Stability of fullerenes is one of the most important questions of the research keeping in mind the prospects of practical application of these new substances and materials on their basis. Therefore, a search of the laws governing the structure of stable (produced, allocated and characterized) fullerenes becomes an actual problem and it may lead to a more successful expanding of their production. 

The quantum-chemical calculations play an important role in investigation of electronic structure and stability of fullerenes. The relative positioning of the pentagons which set the surface curvature of fullerene molecule, presence of condensed hexagons, electronic effects - all of these factors define a total energy of a fullerene molecule and its stability or instability. The analysis has shown that the most stable fullerenes have minimal total energies among their isomers. Nevertheless, the reasons of why some fullerenes can be obtained and others cannot are not clear yet. 

It is obvious, that in spite of its prognostic value the discussed procedure is based on integrated parameters of molecular structure and does not allow for judging the reason of stability of one isomer or instability of another. The attempts to work out some criteria of stability (J. Aihara et al.) have failed, because of the absence of analysis of local stability, i.e. the stability of substructures combination of which makes a fullerene molecule. In our opinion the synthesis of fullerenes proceeds by the way of selection of stable substructures. However, as a rule theoretical calculations consider molecule as a whole that seems to be a lack of existing approach of studying stability of fullerenes. 

Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives... 

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