A Comparative Study of C<sub>60</sub>, Si<sub>60</sub>, and Ge<sub>60</sub>
Slanina, Zdeněk; Lee, Shyi-Long; Slanina, Zdeněk; Department of Chemistry, National Chung-Cheng University Ming-Hsiung; Lee, Shyi-Long; Department of Chemistry, National Chung-Cheng University Ming-Hsiung
Журнал:
Fullerene Science and Technology
Дата:
1994
Аннотация:
AbstractRelative stabilities of the fullerenic structures C<sub>60</sub>, Si<sub>60</sub>, and Ge<sub>60</sub> are studied by means of semiempirical quantum-chemical methods. It is suggested that atomization energies rather than heats of formation should be used for the purpose at this level of description. In the former terms Si<sub>60</sub> and Ge<sub>60</sub> are located higher than the fullerene itself by about 4100 and 6500 kcal/mol, respectively. A poor SCF convergence is reported for both fullerene analogues. While Si<sub>60</sub> still exhibits the exact I<sub>h</sub> symmetry, the Ge<sub>60</sub> cage shows some distortion from the highly symmetric form though the fullerenic topology is present. Mass effects create a considerably narrow vibrational spectrum for Si<sub>60</sub> and especially Ge<sub>60</sub>. A related computation on B<sub>60</sub> suggests a better energy position comparing to Si<sub>60</sub>.
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