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Li adsorption on a graphene-fullerene nanobud system: density functional theory approach

机译：锂在石墨烯-富勒烯纳米芽系统上的吸附：密度泛函理论方法

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摘要

In this study, we investigated the mechanisms of Li adsorption on a graphene-C-60 nanobud system using density functional theory. Li adsorption on the hybrid system was enhanced compared to those using pure graphene and C-60. The Li adsorption energies ranged from -1.784 to -2.346 eV for the adsorption of a single Li atom, and from -1.905 to -2.229 eV for the adsorption of two Li atoms. Furthermore, adsorption energies were similar at most positions throughout the structure. The Li adsorption energy of an 18-Li adsorbed system was calculated to be -1.684 eV, which is significantly lower than Li-Li binding energy (-1.030 eV). These results suggest that Li atoms will be adsorbed preferentially (1) between C-60 and C-60, (2) between graphene and C-60, (3) on graphene, or (4) on C-60, rather than form Li clusters. As more Li atoms were adsorbed onto the graphene-C-60 nanobud system because of its improved Li adsorption capability, the metallic character of the system was enhanced, which was confirmed via analysis of band structure and electronic density of states.
机译：在这项研究中，我们使用密度泛函理论研究了Li在石墨烯-C-60纳米芽系统上的吸附机理。与使用纯石墨烯和C-60的锂相比，在混合体系上的锂吸附得到增强。对于单个锂原子的吸附，Li的吸附能为-1.784至-2.346 eV，对于两个锂原子的吸附，Li的吸附能为-1.905至-2.229 eV。此外，整个结构中大多数位置的吸附能都相似。计算出的18-Li吸附系统的Li吸附能为-1.684 eV，大大低于Li-Li结合能（-1.030 eV）。这些结果表明，Li原子将优先被吸附（1）在C-60和C-60之间，（2）在石墨烯和C-60之间，（3）在石墨烯上，或（4）在C-60上，而不是形式李成群。随着更多的Li原子由于其改善的Li吸附能力而被吸附到石墨烯-C-60纳米芽系统上，该系统的金属特性得到了增强，这通过对能带结构和电子态密度的分析得以证实。

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