The influence of the concentration and adsorption sites of different chemical groups on graphene through first principles simulations
文献信息
M. Z. Tonel, I. V. Lara, I. Zanella, S. B. Fagan
Carbon nanomaterials are one of the most promising nanostructures for adsorption of chemical species due to their high superficial area and possible interesting applications. A systematic study of chemical groups attached on graphene surfaces is necessary in order to evaluate the influence of the type and number of functionalizations on the resulting properties of a derived system. In this work, first principles simulations were used to evaluate the physical effects of different concentrations of chemical groups –COOH, –COH, –OH, –O– or –NH2 adsorbed on the graphene surface. The functionalizations occur from one up to three chemical groups and either in the same or different carbon rings. It is observed that significant changes occur in the adsorption and electronic properties due to the hybridization and symmetry points of interaction of the chemical groups. Then, the results indicate that it is possible to control the properties of the desired system through the type, concentration and binding site of the functional groups attached to the graphene monolayer.
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Physical Chemistry Chemical Physics

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.














