Density functional theory of graphene/Cu phthalocyanine composite material
Density functional theory of graphene/Cu phthalocyanine composite material
复制标题
DOI：
10.1016/j.surfcoat.2016.06.015
复制
发表时间：
2016-11
影响因子：
5.4
通讯作者：
A. Jomphoak;R. Maezono;T. Onjun
中科院分区：
文献类型：
--
作者：
A. Jomphoak;R. Maezono;T. Onjun
利用密度泛函理论对石墨烯-酞菁铜的分子结构进行了预测，并采用了三种不同的优化方法，包括局部密度近似（LDA）、广义梯度近似（GGA）和传统的B3LYP杂化泛函。基于石墨烯-酞菁铜的分子结构，可以得到一些性能。发现石墨烯薄片与酞菁铜分子之间的距离约为3.155-3.734 Å。发现酞菁铜分子在石墨烯层上的吸附是一个自发的过程，两层之间的距离最短。此外，石墨烯层上酞菁铜分子的存在导致最高已占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）间隙的减小，因此，与分离的酞菁铜和石墨烯相比，反应性增加。因此，酞菁铜的存在可以增强石墨烯中的电荷传输，从而产生高质量的透明导电材料。
The molecular structure of graphene–copper phthalocyanine was predicted using the density functional theory with three different optimization methods, including local density approximation (LDA), generalized gradient approximation (GGA), and a conventional hybrid, B3LYP, functionals. Based on the molecular structure of graphene–copper phthalocyanine, some properties can be obtained. It was found that the distance between graphene sheet and the copper phthalocyanine molecule was about 3.155–3.734 Å. The adsorption of copper phthalocyanine molecule on the graphene layer was found to be a spontaneous process with the shortest distance between the two layers. In addition, the presence of the copper phthalocyanine molecule on the graphene layer resulted in a decrease of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap, and therefore, increased reactivity compared to isolated copper phthalocyanine and graphene. Thus, the presence of copper phthalocyanine can enhance charge transport in graphene, which leads to a high-quality transparent conductive material.