电荷掺杂对C60一维聚合影响的从头算研究
Ab initio study of charge doping effect on 1D polymerization of C60
摘要：
采用基于密度泛函理论的第一性原理计算方法研究了C60富勒烯链聚合过程中电荷掺杂与分子间距离的相互作用。势能面分析表明，未聚合体系的平衡分子间距离和聚合能垒均与体系的电子掺杂成反比。我们通过研究费米能级周围的系统的波函数的行为和作为两个变量的函数的分子的结构修改来分析这种电荷诱导聚合效应的起源：分子中心之间的距离和添加到系统中的电子数。
英文摘要：
We study the interplay between charge doping and intermolecular distance in the polymerization of C60 fullerene chains by means of density functional theory (DFT)-based first principle calculations. The potential energy surface analysis shows that both the equilibrium intermolecular distance of the unpolymerized system and the polymerization energy barrier are inversely proportional to the electron doping of the system. We analyze the origin of this charge-induced polymerization effect by studying the behavior of the system's wavefunctions around the Fermi level and the structural modifications of the molecules as a function of two variables: the distance between the centers of the molecules and the number of electrons added to the system.
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