フラーレン生成過程の分子動力学 : 第1報,ケージ構造の形成と制御温度(熱工学,内燃機関,動力など)

概要

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The formation mechanism of Fullerene, a new type of carbon molecule with a hollow caged structure, was studied using the molecular dynamics method with the empirical potential function. The clustering process starting from isolated carbon atoms was simulated under the controlled temperature condition, where the translational, rotational and vibrational temperature of each cluster was controlled to be nearly equilibrium. The structure of the cluster obtained after sufficient calculation time depended on the controlled temperature T_c; yielding to graphitic sheet for T_c<2600 K, fullerene-like caged structure for 2600 K<T_c<3500K, and chaotic 3-dimensional structure for T_c>3500K. Through the detailed trace of precursors, it was revealed that the key feature of the formation of the caged structure was the chaotic 3-dimensional cluster of 40 to 50 atoms which had large vibrational energy. On the other hand, when the precursors were kept under lower vibrational energy, the successive growth of a 2-dimensional graphitic structure was observed.
1997-07-25