Physisorption of benzene derivatives on graphene: critical roles of steric and stereoelectronic effects of the substituent

Literature Information

Publication Date 2015-04-10
DOI 10.1039/C4CP05973E
Impact Factor 3.676
Authors

Rui-Qin Zhang


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Abstract

A series of benzene derivatives with different substituents adsorbed on graphene was investigated using a density-functional tight-binding method with a dispersion correction. Compared to benzene, the derivative with either an electron-withdrawing or -donating substituent exhibits stronger physisorption. Moreover, the steric size of the substituent is important in determining the adsorption strength, while the direction and the number of H atoms in the substituent affect the electron transfer from graphene. NBO analysis reveals that the stereoelectronic effect of the conjugation between the substituent and the benzene ring strongly influences the π⋯π interaction region between the molecule and graphene. The findings can deepen the understanding of the interaction between an aromatic molecule and graphene as well as the corresponding adsorption mechanism.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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