A 4/6/8 Structural Pattern: Computations on C<sub>48</sub>
Slanina, Zdenĕk; Lee, Shyi-Long
Журнал:
Fullerene Science and Technology
Дата:
1995
Аннотация:
ABSTRACTAn alternative structural pattern for fullerenes, inclusion of four-membe-red rings, is studied on the C<sub>48</sub> case. The truncated cuboctahedron-like structure is computed (four-, six -and eight-membered rings) at semiempirical level (MNDO, AM1, SAM1). Although the structure is a local energy minimum, it is located more than 1000 kJ/mol above a pentagon/hexagon C48 structure (1500 kJ/mol in the SAM1 method). Owing to a high symmetry (O<sub>h</sub>) the computed IR spectrum is relatively simple. The inclusion of the four-membered rings can be particularly significant with heterofullerenes and possibly with odd-numbered fullerenes.
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