A New Molecular Mechanics Computer Program for Giant Fullerenes and Nanotubes
Borštnik, Branko; Lukman, Dragan; Castells, Josep; Borštnik, Branko; National Institute of Chemistry Hajdrihova; Lukman, Dragan; National Institute of Chemistry Hajdrihova; Castells, Josep; National Institute of Chemistry Hajdrihova
Журнал:
Fullerene Science and Technology
Дата:
1994
Аннотация:
AbstractThe molecular mechanics computer program is designed to study the structure of fullerenes with icosahedral symmetry and carbon nanotubes. The program takes full advantage of symmetry. The program predicts meaningful conformations, energies of formation for symmetrical fullerenes as well as for the carbon nanotubes for which also the elastic properties are calculated.The systematic IUPAC nomenclature of fullerenes and fullerenes derivatives is discussed. Comments are made on terminology questions and on the chemical non-aromaticity of fullerenes.
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