Adsorption of Aromatic Heterocyclic Compounds on Pristine and Defect Graphene: A First-Principles Study
Adsorption of Aromatic Heterocyclic Compounds on Pristine and Defect Graphene: A First-Principles Study
复制标题
DOI：
10.1166/jctn.2011.1985
复制
发表时间：
2011-12
影响因子：
--
通讯作者：
Limei Yu;Haili Gao;Jijun Zhao;J. Qiu;Chang Yu
中科院分区：
文献类型：
--
作者：
Limei Yu;Haili Gao;Jijun Zhao;J. Qiu;Chang Yu
用第一性原理计算了石墨烯与芳杂环分子（噻吩、苯、苯并噻吩、二苯并噻吩和吡啶）在平行和垂直方向上的非共价相互作用。最稳定的吸附构型倾向于π -π堆积方式。芳香分子是石墨烯的电荷受体。极性和π共轭的大小可以改变芳香小分子与石墨烯相互作用的大小。根据hunt - sanders模型，我们评估了π -σ引力和π -π斥力的相对贡献。根据系统的吸附能和差电子密度，发现π -σ吸引能占吸附能的大部分。
First-Principles calculations were performed on the noncovalent interaction between graphene and aromatic heterocyclic molecules (thiophene, benzene, benzothiophene, dibenzothiophene, and pyridine) in the parallel and vertical orientations. The most stable adsorption configurations prefer π–π stacking way. The aromatic molecules are charge acceptors for graphenes. The polarity and the size of π-conjugation can alter the magnitude of interactions between small aromatic molecules and graphene. According to the Hunter-Sanders model, we evaluate the relative contributions of π–σ attraction and the π–π repulsion. According to the adsorption energy and the differential electron density of the systems, it is found that the π–σ attraction energy accounts for the most portion of the adsorption energy.