Electric field dependence of the properties of simulated fullerene—cyanoadamantane system

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• 作者：Palucha ; S. ; Brol ; P. ; Kosmider ; M. ; Dendzik ; Z. ; Gburski ; Z.
• 关键词：Molecular dynamics ; Cyanoadamantane ; Allotropes
• 刊名：Journal of Molecular Structure
• 出版年：2004
• 出版时间：October 18, 2004
• 年：2004
• 卷：704
• 期：1-3
• 页码：263-267
• 全文大小：183 K

文摘

We have used the molecular dynamics method (MD) to simulate the relaxation processes of cyanoadamantane (C₁₀H₁₅CN) molecules in fullerene C₆₀ environment for several values of an external electric field 10⁰÷10⁶ [norm.]. The dynamics of molecules in the system have been studied by inspecting the plots of the translational C_ν(t) and angular C_ω(t) velocity autocorrelation functions as well as their Fourier transforms. Rotational motion of the cyanoadamantane molecules is discussed in terms of the single C_m(t) and total C_M(t) dipole relaxation functions and the electric field dependences of corresponding relaxation times. The radial distribution function g(r) have been observed and analyzed. We have found phase with strong alignment of cyanoadamantane induced by the external electric field which is manifested by high values of P₂ order parameter.