Detailed calculations were performed on C60@Si60. Si60 was stabilized as a cage structure if smaller magic clusters were used. These clusters have geometries that are commensurate with the fullerene structure and can be embedded without causing too much strain in the Si-Si bonds. The accuracy of the theoretical method was high to predict that synthesis of Si60 in the fullerene structure is possible if small metal clusters were used as endohedral complexes.
|ジャーナル||Physical review letters|
|出版ステータス||Published - 2003 4月 4|
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