Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Simulation of Small Carbon Clusters(I) -Geometries and Energies of $C_2$-C$_5$ -

탄소 클러스터들에 관한 시뮬레이션(I) -C$_2$-C$_5$ 의 구조와 에너지-

  • Lee, Chong-Mu (Department of Metallurgical Engineering, Inha University,Korea)
  • Published : 1991.10.01
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Abstract

The geometries and energies of $C_2-C_5$ clusters have been calculated using simple semiempirical potential energy functions. The results of the calculations show that the most stable structure of the $C_2-C_5$ clusters is linear and that not only the rhombic $C_4$ but also the Y-shaped $C_4$ hale similar energy to the linear $C_4$.

반경험적 포텐셜 에너지함수를 이용한 Statics 시뮬레이션에 의하여 $C_2-C_5$ 클러스터들의 구조와 에너지들을 구하였다. 계산결과들에 의하면, $C_2-C_5$ 의 가장 안정된 구조는 모두 직선형이었다. 또한 사방형(rhombic) $C_4$ 뿐만아니라, Y자형태의 $C_4$도 직선형 $C_4$와 매우 비슷한 에너지 값을 가짐을 발견하였다.

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